BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1532 hits with Last Name = 'brown' and Initial = 'r'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448581
PNG
(CHEMBL3127463)
Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)C1CC(C)(c2ccccc2)c2cc(ccc2N1)C(N)=N
Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046552
PNG
(CHEMBL2370635 | Tyr-c(Glu-Ser-Lys-Pro-(D-Ala)-Arg-...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@@H]1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C99H156N34O26/c1-6-51(4)78-94(156)125-65(87(149)121-61(18-12-38-113-98(106)107)82(144)124-63(29-32-74(102)137)86(148)122-62(19-13-39-114-99(108)109)85(147)130-70(96(158)159)43-54-23-27-57(136)28-24-54)30-33-76(139)111-36-10-8-15-59(83(145)129-69(45-75(103)138)89(151)127-67(41-50(2)3)90(152)132-78)123-91(153)71-47-115-81(143)68(44-55-46-110-49-116-55)128-84(146)60(17-11-37-112-97(104)105)119-79(141)52(5)117-93(155)73-20-14-40-133(73)95(157)66(16-7-9-35-100)126-92(154)72(48-134)131-88(150)64(31-34-77(140)118-71)120-80(142)58(101)42-53-21-25-56(135)26-22-53/h21-28,46,49-52,58-73,78,134-136H,6-20,29-45,47-48,100-101H2,1-5H3,(H2,102,137)(H2,103,138)(H,110,116)(H,111,139)(H,115,143)(H,117,155)(H,118,140)(H,119,141)(H,120,142)(H,121,149)(H,122,148)(H,123,153)(H,124,144)(H,125,156)(H,126,154)(H,127,151)(H,128,146)(H,129,145)(H,130,147)(H,131,150)(H,132,152)(H,158,159)(H4,104,105,112)(H4,106,107,113)(H4,108,109,114)/t51-,52+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046551
PNG
(CHEMBL2370625 | Tyr-c(Glu-Ser-Lys-Pro-Gly-Arg-His-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C98H157N33O26/c1-9-49(5)75(91(152)125-67(43-73(102)137)86(147)123-65(39-48(3)4)87(148)128-76(50(6)10-2)92(153)130-77(52(8)133)93(154)121-61(20-15-37-112-98(107)108)81(142)120-62(30-32-72(101)136)84(145)119-60(19-14-36-111-97(105)106)83(144)126-68(95(156)157)41-54-24-28-57(135)29-25-54)129-88(149)69-45-113-80(141)66(42-55-44-109-47-114-55)124-82(143)59(18-13-35-110-96(103)104)117-78(139)51(7)115-90(151)71-21-16-38-131(71)94(155)64(17-11-12-34-99)122-89(150)70(46-132)127-85(146)63(31-33-74(138)116-69)118-79(140)58(100)40-53-22-26-56(134)27-23-53/h22-29,44,47-52,58-71,75-77,132-135H,9-21,30-43,45-46,99-100H2,1-8H3,(H2,101,136)(H2,102,137)(H,109,114)(H,113,141)(H,115,151)(H,116,138)(H,117,139)(H,118,140)(H,119,145)(H,120,142)(H,121,154)(H,122,150)(H,123,147)(H,124,143)(H,125,152)(H,126,144)(H,127,146)(H,128,148)(H,129,149)(H,130,153)(H,156,157)(H4,103,104,110)(H4,105,106,111)(H4,107,108,112)/t49-,50-,51+,52+,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,75-,76-,77-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448585
PNG
(CHEMBL3127489)
Show SMILES CCCC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N
Show InChI InChI=1S/C35H35N5O4/c1-3-7-31(41)39-25-15-22(26-12-10-21(33(38)42)17-27(26)34(43)44)14-23(16-25)30-19-35(2,24-8-5-4-6-9-24)28-18-20(32(36)37)11-13-29(28)40-30/h4-6,8-18,30,40H,3,7,19H2,1-2H3,(H3,36,37)(H2,38,42)(H,39,41)(H,43,44)/t30-,35+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50034128
PNG
(CHEMBL441396 | Neuropeptide Y(NPY) | Tyr-Pro-Ser-L...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C190H286N54O58/c1-16-94(9)149(179(294)233-128(81-141(194)254)168(283)225-123(74-93(7)8)171(286)239-150(95(10)17-2)180(295)240-151(100(15)247)181(296)221-116(32-23-67-208-190(202)203)155(270)220-118(57-60-140(193)253)160(275)218-115(31-22-66-207-189(200)201)158(273)235-133(186(301)302)79-105-45-55-111(252)56-46-105)238-172(287)126(78-104-43-53-110(251)54-44-104)228-167(282)127(80-106-86-204-90-210-106)229-157(272)114(30-21-65-206-188(198)199)219-164(279)122(73-92(5)6)223-154(269)97(12)212-173(288)134(88-245)236-166(281)125(77-103-41-51-109(250)52-42-103)227-165(280)124(76-102-39-49-108(249)50-40-102)226-156(271)113(29-20-64-205-187(196)197)216-152(267)96(11)211-162(277)121(72-91(3)4)224-169(284)130(84-147(263)264)231-161(276)119(59-62-145(259)260)217-153(268)98(13)213-176(291)137-34-25-68-241(137)182(297)99(14)214-163(278)129(83-146(261)262)230-159(274)117(58-61-144(257)258)215-143(256)87-209-175(290)136-33-24-70-243(136)185(300)132(82-142(195)255)234-170(285)131(85-148(265)266)232-177(292)139-36-27-71-244(139)184(299)120(28-18-19-63-191)222-174(289)135(89-246)237-178(293)138-35-26-69-242(138)183(298)112(192)75-101-37-47-107(248)48-38-101/h37-56,86,90-100,112-139,149-151,245-252H,16-36,57-85,87-89,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H2,195,255)(H,204,210)(H,209,290)(H,211,277)(H,212,288)(H,213,291)(H,214,278)(H,215,256)(H,216,267)(H,217,268)(H,218,275)(H,219,279)(H,220,270)(H,221,296)(H,222,289)(H,223,269)(H,224,284)(H,225,283)(H,226,271)(H,227,280)(H,228,282)(H,229,272)(H,230,274)(H,231,276)(H,232,292)(H,233,294)(H,234,285)(H,235,273)(H,236,281)(H,237,293)(H,238,287)(H,239,286)(H,240,295)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,301,302)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t94-,95-,96-,97-,98-,99-,100+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,149-,150-,151-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046556
PNG
(CHEMBL2370633 | Tyr-c(Glu-Ser-Lys-Pro-(D-Ala)-Arg-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C97H155N33O26/c1-8-49(5)75(90(151)124-66(42-72(101)136)85(146)122-64(38-48(3)4)86(147)127-76(50(6)9-2)91(152)129-77(51(7)132)92(153)120-60(19-14-36-111-97(106)107)81(142)119-61(29-31-71(100)135)83(144)118-59(18-13-35-110-96(104)105)82(143)125-67(94(155)156)40-53-23-27-56(134)28-24-53)128-87(148)68-44-112-79(140)65(41-54-43-108-47-114-54)123-80(141)58(17-12-34-109-95(102)103)115-74(138)45-113-89(150)70-20-15-37-130(70)93(154)63(16-10-11-33-98)121-88(149)69(46-131)126-84(145)62(30-32-73(137)116-68)117-78(139)57(99)39-52-21-25-55(133)26-22-52/h21-28,43,47-51,57-70,75-77,131-134H,8-20,29-42,44-46,98-99H2,1-7H3,(H2,100,135)(H2,101,136)(H,108,114)(H,112,140)(H,113,150)(H,115,138)(H,116,137)(H,117,139)(H,118,144)(H,119,142)(H,120,153)(H,121,149)(H,122,146)(H,123,141)(H,124,151)(H,125,143)(H,126,145)(H,127,147)(H,128,148)(H,129,152)(H,155,156)(H4,102,103,109)(H4,104,105,110)(H4,106,107,111)/t49-,50-,51+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448582
PNG
(CHEMBL3127370)
Show SMILES CC1(CC(Nc2ccc(cc12)C(N)=N)c1cccc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1
Show InChI InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.390n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046549
PNG
(CHEMBL410007 | Tyr-Pro-Ser-Lys-c(Glu-Asp-Asn-Pro-(...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C153H230N46O42/c1-10-77(5)120(144(235)190-107(69-116(157)209)136(227)184-102(62-76(3)4)138(229)196-121(78(6)11-2)145(236)197-122(81(9)202)146(237)183-99(27-19-59-172-153(165)166)127(218)181-100(50-52-115(156)208)131(222)179-98(26-18-58-171-152(163)164)130(221)192-110(149(240)241)67-86-38-48-92(207)49-39-86)195-139(230)105(66-85-36-46-91(206)47-37-85)187-135(226)106(68-87-72-167-75-173-87)188-129(220)97(25-17-57-170-151(161)162)178-125(216)94-23-13-15-55-168-118(211)53-51-101(182-126(217)95(22-12-14-54-154)180-141(232)112(74-201)194-143(234)114-29-20-60-198(114)147(238)93(155)63-82-30-40-88(203)41-31-82)132(223)189-108(71-119(212)213)137(228)191-109(70-117(158)210)148(239)199-61-21-28-113(199)142(233)175-80(8)124(215)177-96(24-16-56-169-150(159)160)128(219)185-103(64-83-32-42-89(204)43-33-83)133(224)186-104(65-84-34-44-90(205)45-35-84)134(225)193-111(73-200)140(231)174-79(7)123(214)176-94/h30-49,72,75-81,93-114,120-122,200-207H,10-29,50-71,73-74,154-155H2,1-9H3,(H2,156,208)(H2,157,209)(H2,158,210)(H,167,173)(H,168,211)(H,174,231)(H,175,233)(H,176,214)(H,177,215)(H,178,216)(H,179,222)(H,180,232)(H,181,218)(H,182,217)(H,183,237)(H,184,227)(H,185,219)(H,186,224)(H,187,226)(H,188,220)(H,189,223)(H,190,235)(H,191,228)(H,192,221)(H,193,225)(H,194,234)(H,195,230)(H,196,229)(H,197,236)(H,212,213)(H,240,241)(H4,159,160,169)(H4,161,162,170)(H4,163,164,171)(H4,165,166,172)/t77-,78-,79+,80+,81+,93-,94-,95-,96+,97-,98-,99-,100-,101+,102-,103-,104+,105-,106-,107-,108+,109-,110-,111-,112+,113+,114+,120-,121-,122-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046553
PNG
(CHEMBL437421 | Tyr-Pro-Ser-Lys-Pro-(D-Ala)-Arg-His...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C105H161N33O26/c1-6-56(4)84-99(160)128-71(91(152)124-68(19-12-42-119-104(112)113)86(147)127-70(35-37-81(108)143)90(151)125-69(20-13-43-120-105(114)115)89(150)134-77(102(163)164)49-60-27-33-64(142)34-28-60)36-38-83(145)117-40-10-8-16-66(87(148)133-76(51-82(109)144)94(155)130-73(46-55(2)3)95(156)136-84)126-92(153)74(48-59-25-31-63(141)32-26-59)131-93(154)75(50-61-52-116-54-121-61)132-88(149)67(18-11-41-118-103(110)111)123-85(146)57(5)122-97(158)79-21-15-45-138(79)101(162)72(17-7-9-39-106)129-96(157)78(53-139)135-98(159)80-22-14-44-137(80)100(161)65(107)47-58-23-29-62(140)30-24-58/h23-34,52,54-57,65-80,84,139-142H,6-22,35-51,53,106-107H2,1-5H3,(H2,108,143)(H2,109,144)(H,116,121)(H,117,145)(H,122,158)(H,123,146)(H,124,152)(H,125,151)(H,126,153)(H,127,147)(H,128,160)(H,129,157)(H,130,155)(H,131,154)(H,132,149)(H,133,148)(H,134,150)(H,135,159)(H,136,156)(H,163,164)(H4,110,111,118)(H4,112,113,119)(H4,114,115,120)/t56-,57+,65+,66-,67-,68-,69-,70-,71-,72-,73+,74-,75-,76-,77-,78-,79+,80-,84-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046559
PNG
(CHEMBL427974 | Tyr-c(Asp-Ser-Lys-Pro-(D-Ala)-Arg-H...)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N1)[C@H](C)CC)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C100H161N33O26/c1-9-51(5)77(93(154)127-69(45-75(104)139)88(149)125-67(41-50(3)4)90(151)131-78(52(6)10-2)94(155)132-79(54(8)135)95(156)122-64(23-17-39-115-100(109)110)82(143)121-65(33-34-74(103)138)85(146)119-63(22-16-38-114-99(107)108)84(145)128-71(97(158)159)43-56-27-31-59(137)32-28-56)130-86(147)61-19-12-14-36-112-76(140)46-70(124-81(142)60(102)42-55-25-29-58(136)30-26-55)89(150)129-72(48-134)91(152)123-66(20-11-13-35-101)96(157)133-40-18-24-73(133)92(153)117-53(7)80(141)118-62(21-15-37-113-98(105)106)83(144)126-68(87(148)120-61)44-57-47-111-49-116-57/h25-32,47,49-54,60-73,77-79,134-137H,9-24,33-46,48,101-102H2,1-8H3,(H2,103,138)(H2,104,139)(H,111,116)(H,112,140)(H,117,153)(H,118,141)(H,119,146)(H,120,148)(H,121,143)(H,122,156)(H,123,152)(H,124,142)(H,125,149)(H,126,144)(H,127,154)(H,128,145)(H,129,150)(H,130,147)(H,131,151)(H,132,155)(H,158,159)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)/t51-,52-,53+,54+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,70+,71-,72+,73+,77-,78-,79-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
0.589n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor in corpora striata of rats using [3H]NECA


J Med Chem 33: 2240-54 (1990)


Article DOI: 10.1021/jm00170a031
BindingDB Entry DOI: 10.7270/Q2PR7WKF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448583
PNG
(CHEMBL3127491)
Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N
Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.590n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046555
PNG
(CHEMBL429159 | Tyr-Pro-Ser-Lys-Pro-Asp-c((D-Cys)-P...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C148H227N45O40S2/c1-12-75(7)115(138(226)182-101(64-112(152)202)128(216)177-97(58-74(5)6)130(218)189-116(76(8)13-2)139(227)190-117(79(11)196)140(228)174-93(27-19-53-165-148(159)160)120(208)173-94(47-48-111(151)201)124(212)171-92(26-18-52-164-147(157)158)123(211)183-103(144(232)233)62-83-37-45-88(200)46-38-83)188-131(219)99(61-82-35-43-87(199)44-36-82)179-127(215)100(63-84-66-161-72-167-84)180-122(210)91(25-17-51-163-146(155)156)172-125(213)96(57-73(3)4)176-119(207)78(10)169-132(220)104(68-194)184-134(222)106-70-234-235-71-107(143(231)192-55-20-28-108(192)135(223)166-67-113(203)168-77(9)118(206)170-90(24-16-50-162-145(153)154)121(209)178-98(126(214)186-106)60-81-33-41-86(198)42-34-81)187-129(217)102(65-114(204)205)181-136(224)110-30-22-56-193(110)142(230)95(23-14-15-49-149)175-133(221)105(69-195)185-137(225)109-29-21-54-191(109)141(229)89(150)59-80-31-39-85(197)40-32-80/h31-46,66,72-79,89-110,115-117,194-200H,12-30,47-65,67-71,149-150H2,1-11H3,(H2,151,201)(H2,152,202)(H,161,167)(H,166,223)(H,168,203)(H,169,220)(H,170,206)(H,171,212)(H,172,213)(H,173,208)(H,174,228)(H,175,221)(H,176,207)(H,177,216)(H,178,209)(H,179,215)(H,180,210)(H,181,224)(H,182,226)(H,183,211)(H,184,222)(H,185,225)(H,186,214)(H,187,217)(H,188,219)(H,189,218)(H,190,227)(H,204,205)(H,232,233)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)(H4,159,160,165)/t75-,76+,77+,78-,79+,89+,90-,91-,92-,93-,94-,95+,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109-,110+,115-,116-,117-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.600n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448588
PNG
(CHEMBL3127486)
Show SMILES C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c1cc(N)cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1
Show InChI InChI=1S/C31H29N5O3/c1-31(21-5-3-2-4-6-21)16-27(36-26-10-8-17(28(33)34)15-25(26)31)20-11-19(12-22(32)13-20)23-9-7-18(29(35)37)14-24(23)30(38)39/h2-15,27,36H,16,32H2,1H3,(H3,33,34)(H2,35,37)(H,38,39)/t27-,31+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.640n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448586
PNG
(CHEMBL3127488)
Show SMILES CCC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N
Show InChI InChI=1S/C34H33N5O4/c1-3-30(40)38-24-14-21(25-11-9-20(32(37)41)16-26(25)33(42)43)13-22(15-24)29-18-34(2,23-7-5-4-6-8-23)27-17-19(31(35)36)10-12-28(27)39-29/h4-17,29,39H,3,18H2,1-2H3,(H3,35,36)(H2,37,41)(H,38,40)(H,42,43)/t29-,34+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.690n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448584
PNG
(CHEMBL3127490)
Show SMILES C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c1cc(NC(=O)C2CC2)cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1
Show InChI InChI=1S/C35H33N5O4/c1-35(24-5-3-2-4-6-24)18-30(40-29-12-10-20(31(36)37)17-28(29)35)23-13-22(14-25(15-23)39-33(42)19-7-8-19)26-11-9-21(32(38)41)16-27(26)34(43)44/h2-6,9-17,19,30,40H,7-8,18H2,1H3,(H3,36,37)(H2,38,41)(H,39,42)(H,43,44)/t30-,35+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.720n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50034125
PNG
(CHEMBL265849 | Neuropeptide Y(NPY)(13-36) | Pro-Al...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C135H208N40O37/c1-15-68(9)105(128(208)170-97(60-102(137)183)123(203)164-92(54-67(7)8)125(205)174-106(69(10)16-2)129(209)175-107(73(14)177)130(210)161-87(26-21-51-151-135(144)145)112(192)160-88(43-45-101(136)182)116(196)158-86(25-20-50-150-134(142)143)115(195)171-99(131(211)212)58-77-33-41-82(181)42-34-77)173-126(206)95(57-76-31-39-81(180)40-32-76)167-122(202)96(59-78-62-146-64-152-78)168-114(194)85(24-19-49-149-133(140)141)159-119(199)91(53-66(5)6)162-110(190)72(13)155-127(207)100(63-176)172-121(201)94(56-75-29-37-80(179)38-30-75)166-120(200)93(55-74-27-35-79(178)36-28-74)165-113(193)84(23-18-48-148-132(138)139)156-108(188)71(12)154-118(198)90(52-65(3)4)163-124(204)98(61-104(186)187)169-117(197)89(44-46-103(184)185)157-109(189)70(11)153-111(191)83-22-17-47-147-83/h27-42,62,64-73,83-100,105-107,147,176-181H,15-26,43-61,63H2,1-14H3,(H2,136,182)(H2,137,183)(H,146,152)(H,153,191)(H,154,198)(H,155,207)(H,156,188)(H,157,189)(H,158,196)(H,159,199)(H,160,192)(H,161,210)(H,162,190)(H,163,204)(H,164,203)(H,165,193)(H,166,200)(H,167,202)(H,168,194)(H,169,197)(H,170,208)(H,171,195)(H,172,201)(H,173,206)(H,174,205)(H,175,209)(H,184,185)(H,186,187)(H,211,212)(H4,138,139,148)(H4,140,141,149)(H4,142,143,150)(H4,144,145,151)/t68-,69-,70-,71-,72-,73+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,105-,106-,107-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.800n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046546
PNG
(CHEMBL414051 | Tyr-Pro-Ser-Lys-Pro-(D-Ala)-Arg-His...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C104H162N32O26/c1-9-54(5)81(96(156)129-74(49-80(108)143)90(150)126-71(44-53(3)4)91(151)133-82(55(6)10-2)97(157)134-83(57(8)138)98(158)124-68(21-15-41-118-104(113)114)85(145)123-69(36-37-79(107)142)88(148)122-67(20-14-40-117-103(111)112)87(147)130-75(101(161)162)47-60-28-34-64(141)35-29-60)132-92(152)72(46-59-26-32-63(140)33-27-59)127-89(149)73(48-61-50-115-52-119-61)128-86(146)66(19-13-39-116-102(109)110)121-84(144)56(7)120-94(154)77-22-17-43-136(77)100(160)70(18-11-12-38-105)125-93(153)76(51-137)131-95(155)78-23-16-42-135(78)99(159)65(106)45-58-24-30-62(139)31-25-58/h24-35,50,52-57,65-78,81-83,137-141H,9-23,36-49,51,105-106H2,1-8H3,(H2,107,142)(H2,108,143)(H,115,119)(H,120,154)(H,121,144)(H,122,148)(H,123,145)(H,124,158)(H,125,153)(H,126,150)(H,127,149)(H,128,146)(H,129,156)(H,130,147)(H,131,155)(H,132,152)(H,133,151)(H,134,157)(H,161,162)(H4,109,110,116)(H4,111,112,117)(H4,113,114,118)/t54-,55-,56+,57+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,81-,82-,83-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.900n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448587
PNG
(CHEMBL3127487)
Show SMILES CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N
Show InChI InChI=1S/C33H31N5O4/c1-18(39)37-24-13-21(25-10-8-20(31(36)40)15-26(25)32(41)42)12-22(14-24)29-17-33(2,23-6-4-3-5-7-23)27-16-19(30(34)35)9-11-28(27)38-29/h3-16,29,38H,17H2,1-2H3,(H3,34,35)(H2,36,40)(H,37,39)(H,41,42)/t29-,33+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046550
PNG
(CHEMBL439122 | Tyr-Pro-Ser-Lys-[Aca]-Arg-His-Tyr-I...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C102H161N31O25/c1-8-55(5)81(95(153)127-74(50-79(106)140)90(148)124-71(45-54(3)4)91(149)131-82(56(6)9-2)96(154)132-83(57(7)135)97(155)123-69(22-17-43-117-102(111)112)86(144)122-70(37-38-78(105)139)88(146)121-68(21-16-42-116-101(109)110)87(145)128-75(99(157)158)48-60-29-35-64(138)36-30-60)130-92(150)72(47-59-27-33-63(137)34-28-59)125-89(147)73(49-61-51-113-53-118-61)126-85(143)67(20-15-41-115-100(107)108)119-80(141)24-11-10-14-40-114-84(142)66(19-12-13-39-103)120-93(151)76(52-134)129-94(152)77-23-18-44-133(77)98(156)65(104)46-58-25-31-62(136)32-26-58/h25-36,51,53-57,65-77,81-83,134-138H,8-24,37-50,52,103-104H2,1-7H3,(H2,105,139)(H2,106,140)(H,113,118)(H,114,142)(H,119,141)(H,120,151)(H,121,146)(H,122,144)(H,123,155)(H,124,148)(H,125,147)(H,126,143)(H,127,153)(H,128,145)(H,129,152)(H,130,150)(H,131,149)(H,132,154)(H,157,158)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t55-,56-,57+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,81-,82-,83-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046543
PNG
(CHEMBL2370632 | Tyr-c((D-Glu)-Ser-Lys-Pro-(D-Ala)-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C97H155N33O26/c1-9-48(5)74(90(151)124-65(41-72(101)136)84(145)122-63(37-47(3)4)86(147)127-75(49(6)10-2)91(152)129-76(51(8)132)92(153)119-60(20-15-35-111-97(106)107)80(141)118-61(30-31-71(100)135)83(144)117-59(19-14-34-110-96(104)105)82(143)125-67(94(155)156)39-53-24-28-56(134)29-25-53)128-87(148)68-44-112-79(140)64(40-54-43-108-46-113-54)123-81(142)58(18-13-33-109-95(102)103)116-77(138)50(7)114-89(150)70-21-16-36-130(70)93(154)62(17-11-12-32-98)120-88(149)69(45-131)126-85(146)66(42-73(137)115-68)121-78(139)57(99)38-52-22-26-55(133)27-23-52/h22-29,43,46-51,57-70,74-76,131-134H,9-21,30-42,44-45,98-99H2,1-8H3,(H2,100,135)(H2,101,136)(H,108,113)(H,112,140)(H,114,150)(H,115,137)(H,116,138)(H,117,144)(H,118,141)(H,119,153)(H,120,149)(H,121,139)(H,122,145)(H,123,142)(H,124,151)(H,125,143)(H,126,146)(H,127,147)(H,128,148)(H,129,152)(H,155,156)(H4,102,103,109)(H4,104,105,110)(H4,106,107,111)/t48-,49-,50+,51+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,74-,75-,76-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50118810
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
1.20n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]-CHA


J Med Chem 33: 2240-54 (1990)


Article DOI: 10.1021/jm00170a031
BindingDB Entry DOI: 10.7270/Q2PR7WKF
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046554
PNG
(CHEMBL437656 | Tyr-Pro-Ser-Lys-Pro-Asp-c(Cys-Pro-G...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C148H227N45O40S2/c1-12-75(7)115(138(226)182-101(64-112(152)202)128(216)177-97(58-74(5)6)130(218)189-116(76(8)13-2)139(227)190-117(79(11)196)140(228)174-93(27-19-53-165-148(159)160)120(208)173-94(47-48-111(151)201)124(212)171-92(26-18-52-164-147(157)158)123(211)183-103(144(232)233)62-83-37-45-88(200)46-38-83)188-131(219)99(61-82-35-43-87(199)44-36-82)179-127(215)100(63-84-66-161-72-167-84)180-122(210)91(25-17-51-163-146(155)156)172-125(213)96(57-73(3)4)176-119(207)78(10)169-132(220)104(68-194)184-134(222)106-70-234-235-71-107(143(231)192-55-20-28-108(192)135(223)166-67-113(203)168-77(9)118(206)170-90(24-16-50-162-145(153)154)121(209)178-98(126(214)186-106)60-81-33-41-86(198)42-34-81)187-129(217)102(65-114(204)205)181-136(224)110-30-22-56-193(110)142(230)95(23-14-15-49-149)175-133(221)105(69-195)185-137(225)109-29-21-54-191(109)141(229)89(150)59-80-31-39-85(197)40-32-80/h31-46,66,72-79,89-110,115-117,194-200H,12-30,47-65,67-71,149-150H2,1-11H3,(H2,151,201)(H2,152,202)(H,161,167)(H,166,223)(H,168,203)(H,169,220)(H,170,206)(H,171,212)(H,172,213)(H,173,208)(H,174,228)(H,175,221)(H,176,207)(H,177,216)(H,178,209)(H,179,215)(H,180,210)(H,181,224)(H,182,226)(H,183,211)(H,184,222)(H,185,225)(H,186,214)(H,187,217)(H,188,219)(H,189,218)(H,190,227)(H,204,205)(H,232,233)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)(H4,159,160,165)/t75-,76+,77+,78-,79+,89+,90-,91-,92-,93-,94-,95+,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106+,107+,108+,109-,110+,115-,116-,117-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.30n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50009552
PNG
(2-[6-Amino-2-(2-morpholin-4-yl-ethylamino)-purin-9...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3)ncnc12
Show InChI InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.30n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor in corpora striata of rats using [3H]NECA


J Med Chem 33: 2240-54 (1990)


Article DOI: 10.1021/jm00170a031
BindingDB Entry DOI: 10.7270/Q2PR7WKF
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046545
PNG
(CHEMBL263848 | Tyr-Pro-Ser-Lys-Pro-Asp-c(Cys-Pro-G...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C148H227N45O40S2/c1-12-75(7)115(138(226)182-101(64-112(152)202)128(216)177-97(58-74(5)6)130(218)189-116(76(8)13-2)139(227)190-117(79(11)196)140(228)174-93(27-19-53-165-148(159)160)120(208)173-94(47-48-111(151)201)124(212)171-92(26-18-52-164-147(157)158)122(210)183-103(144(232)233)62-83-37-45-88(200)46-38-83)188-131(219)99(61-82-35-43-87(199)44-36-82)178-127(215)100(63-84-66-161-72-167-84)180-121(209)91(25-17-51-163-146(155)156)172-125(213)96(57-73(3)4)176-119(207)78(10)169-132(220)104(68-194)184-126(214)98(60-81-33-41-86(198)42-34-81)179-134(222)106-70-234-235-71-107(143(231)192-55-20-28-108(192)135(223)166-67-113(203)168-77(9)118(206)170-90(123(211)186-106)24-16-50-162-145(153)154)187-129(217)102(65-114(204)205)181-136(224)110-30-22-56-193(110)142(230)95(23-14-15-49-149)175-133(221)105(69-195)185-137(225)109-29-21-54-191(109)141(229)89(150)59-80-31-39-85(197)40-32-80/h31-46,66,72-79,89-110,115-117,194-200H,12-30,47-65,67-71,149-150H2,1-11H3,(H2,151,201)(H2,152,202)(H,161,167)(H,166,223)(H,168,203)(H,169,220)(H,170,206)(H,171,212)(H,172,213)(H,173,208)(H,174,228)(H,175,221)(H,176,207)(H,177,216)(H,178,215)(H,179,222)(H,180,209)(H,181,224)(H,182,226)(H,183,210)(H,184,214)(H,185,225)(H,186,211)(H,187,217)(H,188,219)(H,189,218)(H,190,227)(H,204,205)(H,232,233)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)(H4,159,160,165)/t75-,76-,77+,78-,79+,89+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109-,110+,115-,116-,117-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.40n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046548
PNG
(CHEMBL2370634 | Tyr-c(Asp-Ser-Lys-Pro-(D-Ala)-Arg-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C98H157N33O26/c1-9-49(5)75(91(152)125-67(43-73(102)137)86(147)123-65(39-48(3)4)87(148)128-76(50(6)10-2)92(153)130-77(52(8)133)93(154)121-61(20-15-37-112-98(107)108)81(142)120-62(30-32-72(101)136)84(145)119-60(19-14-36-111-97(105)106)83(144)126-68(95(156)157)41-54-24-28-57(135)29-25-54)129-88(149)69-45-113-80(141)66(42-55-44-109-47-114-55)124-82(143)59(18-13-35-110-96(103)104)117-78(139)51(7)115-90(151)71-21-16-38-131(71)94(155)64(17-11-12-34-99)122-89(150)70(46-132)127-85(146)63(31-33-74(138)116-69)118-79(140)58(100)40-53-22-26-56(134)27-23-53/h22-29,44,47-52,58-71,75-77,132-135H,9-21,30-43,45-46,99-100H2,1-8H3,(H2,101,136)(H2,102,137)(H,109,114)(H,113,141)(H,115,151)(H,116,138)(H,117,139)(H,118,140)(H,119,145)(H,120,142)(H,121,154)(H,122,150)(H,123,147)(H,124,143)(H,125,152)(H,126,144)(H,127,146)(H,128,148)(H,129,149)(H,130,153)(H,156,157)(H4,103,104,110)(H4,105,106,111)(H4,107,108,112)/t49-,50-,51+,52+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,75-,76-,77-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448602
PNG
(CHEMBL3127473)
Show SMILES C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c1cccc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1
Show InChI InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)/t27-,31+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50361051
PNG
(CHEMBL1935590)
Show SMILES Fc1cccc(c1)S(=O)(=O)c1ccc2c3CCNCc3oc2c1
Show InChI InChI=1S/C17H14FNO3S/c18-11-2-1-3-12(8-11)23(20,21)13-4-5-14-15-6-7-19-10-17(15)22-16(14)9-13/h1-5,8-9,19H,6-7,10H2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.60n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from full length human 5HT6 receptor


Bioorg Med Chem Lett 22: 120-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.050
BindingDB Entry DOI: 10.7270/Q24Q7VFX
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50291312
PNG
(4-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES COC(=O)CCCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1
Show InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(6-4-7-22(25)27-2)8-9-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,8-9,16,21,26H,1,4-7,11-12,14-15,17H2,2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)


Bioorg Med Chem Lett 7: 597-600 (1997)


Article DOI: 10.1016/S0960-894X(97)00053-X
BindingDB Entry DOI: 10.7270/Q2C24WFT
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50034128
PNG
(CHEMBL441396 | Neuropeptide Y(NPY) | Tyr-Pro-Ser-L...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C190H286N54O58/c1-16-94(9)149(179(294)233-128(81-141(194)254)168(283)225-123(74-93(7)8)171(286)239-150(95(10)17-2)180(295)240-151(100(15)247)181(296)221-116(32-23-67-208-190(202)203)155(270)220-118(57-60-140(193)253)160(275)218-115(31-22-66-207-189(200)201)158(273)235-133(186(301)302)79-105-45-55-111(252)56-46-105)238-172(287)126(78-104-43-53-110(251)54-44-104)228-167(282)127(80-106-86-204-90-210-106)229-157(272)114(30-21-65-206-188(198)199)219-164(279)122(73-92(5)6)223-154(269)97(12)212-173(288)134(88-245)236-166(281)125(77-103-41-51-109(250)52-42-103)227-165(280)124(76-102-39-49-108(249)50-40-102)226-156(271)113(29-20-64-205-187(196)197)216-152(267)96(11)211-162(277)121(72-91(3)4)224-169(284)130(84-147(263)264)231-161(276)119(59-62-145(259)260)217-153(268)98(13)213-176(291)137-34-25-68-241(137)182(297)99(14)214-163(278)129(83-146(261)262)230-159(274)117(58-61-144(257)258)215-143(256)87-209-175(290)136-33-24-70-243(136)185(300)132(82-142(195)255)234-170(285)131(85-148(265)266)232-177(292)139-36-27-71-244(139)184(299)120(28-18-19-63-191)222-174(289)135(89-246)237-178(293)138-35-26-69-242(138)183(298)112(192)75-101-37-47-107(248)48-38-101/h37-56,86,90-100,112-139,149-151,245-252H,16-36,57-85,87-89,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H2,195,255)(H,204,210)(H,209,290)(H,211,277)(H,212,288)(H,213,291)(H,214,278)(H,215,256)(H,216,267)(H,217,268)(H,218,275)(H,219,279)(H,220,270)(H,221,296)(H,222,289)(H,223,269)(H,224,284)(H,225,283)(H,226,271)(H,227,280)(H,228,282)(H,229,272)(H,230,274)(H,231,276)(H,232,292)(H,233,294)(H,234,285)(H,235,273)(H,236,281)(H,237,293)(H,238,287)(H,239,286)(H,240,295)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,301,302)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t94-,95-,96-,97-,98-,99-,100+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,149-,150-,151-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50361055
PNG
(CHEMBL1935599)
Show SMILES Fc1cccc(c1)S(=O)(=O)c1ccc2c3CCNC4(CCOCC4)c3oc2c1
Show InChI InChI=1S/C21H20FNO4S/c22-14-2-1-3-15(12-14)28(24,25)16-4-5-17-18-6-9-23-21(7-10-26-11-8-21)20(18)27-19(17)13-16/h1-5,12-13,23H,6-11H2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.10n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from full length human 5HT6 receptor


Bioorg Med Chem Lett 22: 120-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.050
BindingDB Entry DOI: 10.7270/Q24Q7VFX
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046557
PNG
(CHEMBL2370624 | Tyr-c(Glu-Ser-Lys-(Aca)-Arg-His-(D...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C96H156N32O25/c1-8-50(5)75(127-88(147)69-46-112-80(139)66(43-55-45-107-48-113-55)122-81(140)60(19-15-37-109-94(101)102)114-73(135)22-11-10-14-36-108-79(138)59(18-12-13-35-97)117-89(148)70(47-129)125-85(144)64(32-34-74(136)115-69)116-78(137)58(98)41-53-23-27-56(131)28-24-53)90(149)123-67(44-72(100)134)86(145)121-65(40-49(3)4)87(146)126-76(51(6)9-2)91(150)128-77(52(7)130)92(151)120-62(21-17-39-111-96(105)106)82(141)119-63(31-33-71(99)133)84(143)118-61(20-16-38-110-95(103)104)83(142)124-68(93(152)153)42-54-25-29-57(132)30-26-54/h23-30,45,48-52,58-70,75-77,129-132H,8-22,31-44,46-47,97-98H2,1-7H3,(H2,99,133)(H2,100,134)(H,107,113)(H,108,138)(H,112,139)(H,114,135)(H,115,136)(H,116,137)(H,117,148)(H,118,143)(H,119,141)(H,120,151)(H,121,145)(H,122,140)(H,123,149)(H,124,142)(H,125,144)(H,126,146)(H,127,147)(H,128,150)(H,152,153)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t50-,51-,52+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.30n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046542
PNG
(CHEMBL411979 | Tyr-Pro-Ser-Lys-Pro-Asp-c((D-Cys)-P...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C148H227N45O40S2/c1-12-75(7)115(138(226)182-101(64-112(152)202)128(216)177-97(58-74(5)6)130(218)189-116(76(8)13-2)139(227)190-117(79(11)196)140(228)174-93(27-19-53-165-148(159)160)120(208)173-94(47-48-111(151)201)124(212)171-92(26-18-52-164-147(157)158)123(211)183-103(144(232)233)62-83-37-45-88(200)46-38-83)188-131(219)99(61-82-35-43-87(199)44-36-82)179-127(215)100(63-84-66-161-72-167-84)180-122(210)91(25-17-51-163-146(155)156)172-125(213)96(57-73(3)4)176-119(207)78(10)169-132(220)104(68-194)184-134(222)106-70-234-235-71-107(143(231)192-55-20-28-108(192)135(223)166-67-113(203)168-77(9)118(206)170-90(24-16-50-162-145(153)154)121(209)178-98(126(214)186-106)60-81-33-41-86(198)42-34-81)187-129(217)102(65-114(204)205)181-136(224)110-30-22-56-193(110)142(230)95(23-14-15-49-149)175-133(221)105(69-195)185-137(225)109-29-21-54-191(109)141(229)89(150)59-80-31-39-85(197)40-32-80/h31-46,66,72-79,89-110,115-117,194-200H,12-30,47-65,67-71,149-150H2,1-11H3,(H2,151,201)(H2,152,202)(H,161,167)(H,166,223)(H,168,203)(H,169,220)(H,170,206)(H,171,212)(H,172,213)(H,173,208)(H,174,228)(H,175,221)(H,176,207)(H,177,216)(H,178,209)(H,179,215)(H,180,210)(H,181,224)(H,182,226)(H,183,211)(H,184,222)(H,185,225)(H,186,214)(H,187,217)(H,188,219)(H,189,218)(H,190,227)(H,204,205)(H,232,233)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)(H4,159,160,165)/t75-,76+,77+,78-,79+,89+,90-,91-,92-,93-,94-,95+,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106+,107-,108+,109-,110+,115-,116-,117-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.5n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50417843
PNG
(CHEMBL1667967)
Show SMILES O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
Show InChI InChI=1S/C14H16N2O2/c17-14-13-4-3-11(8-10(13)5-7-16-14)18-12-2-1-6-15-9-12/h3-5,7-8,12,15H,1-2,6,9H2,(H,16,17)/t12-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.51n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Binding affinity to ROCK1


Bioorg Med Chem Lett 21: 1084-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.104
BindingDB Entry DOI: 10.7270/Q2DN468G
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50361052
PNG
(CHEMBL1935589 | CHEMBL1949758)
Show SMILES O=S(=O)(c1ccccc1)c1ccc2c3CCNCc3oc2c1
Show InChI InChI=1S/C17H15NO3S/c19-22(20,12-4-2-1-3-5-12)13-6-7-14-15-8-9-18-11-17(15)21-16(14)10-13/h1-7,10,18H,8-9,11H2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.70n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from full length human 5HT6 receptor


Bioorg Med Chem Lett 22: 120-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.050
BindingDB Entry DOI: 10.7270/Q24Q7VFX
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046544
PNG
(CHEMBL409634 | Tyr-Pro-Ser-Lys-Pro-Asp-c((D-Cys)-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C146H227N43O38S2/c1-11-77(7)115(137(221)179-102(67-112(150)198)128(212)174-98(61-76(5)6)130(214)186-116(78(8)12-2)138(222)187-117(80(10)192)139(223)171-94(30-23-57-164-146(157)158)121(205)170-95(50-51-111(149)197)124(208)168-93(29-22-56-163-145(155)156)123(207)180-104(142(226)227)65-84-40-48-89(196)49-41-84)185-131(215)100(64-83-38-46-88(195)47-39-83)175-127(211)101(66-85-69-159-74-165-85)177-122(206)92(28-21-55-162-144(153)154)169-125(209)97(60-75(3)4)173-118(202)79(9)166-132(216)105(70-190)181-126(210)99(63-82-36-44-87(194)45-37-82)176-134(218)108-73-229-228-72-107(119(203)160-53-19-15-13-14-16-33-113(199)167-91(120(204)184-108)27-20-54-161-143(151)152)183-129(213)103(68-114(200)201)178-135(219)110-32-25-59-189(110)141(225)96(26-17-18-52-147)172-133(217)106(71-191)182-136(220)109-31-24-58-188(109)140(224)90(148)62-81-34-42-86(193)43-35-81/h34-49,69,74-80,90-110,115-117,190-196H,11-33,50-68,70-73,147-148H2,1-10H3,(H2,149,197)(H2,150,198)(H,159,165)(H,160,203)(H,166,216)(H,167,199)(H,168,208)(H,169,209)(H,170,205)(H,171,223)(H,172,217)(H,173,202)(H,174,212)(H,175,211)(H,176,218)(H,177,206)(H,178,219)(H,179,221)(H,180,207)(H,181,210)(H,182,220)(H,183,213)(H,184,204)(H,185,215)(H,186,214)(H,187,222)(H,200,201)(H,226,227)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)/t77-,78-,79-,80+,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101+,102-,103-,104-,105-,106+,107-,108+,109+,110-,115-,116-,117-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.70n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50361058
PNG
(CHEMBL1935594)
Show SMILES CC1(C)NCCc2c1oc1cc(ccc21)S(=O)(=O)c1cccc(F)c1
Show InChI InChI=1S/C19H18FNO3S/c1-19(2)18-16(8-9-21-19)15-7-6-14(11-17(15)24-18)25(22,23)13-5-3-4-12(20)10-13/h3-7,10-11,21H,8-9H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.90n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from full length human 5HT6 receptor


Bioorg Med Chem Lett 22: 120-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.050
BindingDB Entry DOI: 10.7270/Q24Q7VFX
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
3n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity towards the Adenosine A1 receptor in corpora striata of rats using [3H]CHA as radioligand.


J Med Chem 33: 2240-54 (1990)


Article DOI: 10.1021/jm00170a031
BindingDB Entry DOI: 10.7270/Q2PR7WKF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009552
PNG
(2-[6-Amino-2-(2-morpholin-4-yl-ethylamino)-purin-9...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3)ncnc12
Show InChI InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA


J Med Chem 33: 2240-54 (1990)


Article DOI: 10.1021/jm00170a031
BindingDB Entry DOI: 10.7270/Q2PR7WKF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50118810
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
3n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity towards the Adenosine A1 receptor in corpora striata of rats using [3H]CHA as radioligand.


J Med Chem 33: 2240-54 (1990)


Article DOI: 10.1021/jm00170a031
BindingDB Entry DOI: 10.7270/Q2PR7WKF
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046558
PNG
(CHEMBL266730 | Tyr-Pro-Ser-Lys-Pro-Gly-Arg-His-Tyr...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C103H160N32O26/c1-8-54(5)81(95(155)128-73(48-79(107)142)89(149)125-70(43-53(3)4)90(150)132-82(55(6)9-2)96(156)133-83(56(7)137)97(157)123-67(20-14-40-117-103(112)113)85(145)122-68(35-36-78(106)141)87(147)121-66(19-13-39-116-102(110)111)86(146)129-74(100(160)161)46-59-27-33-63(140)34-28-59)131-91(151)71(45-58-25-31-62(139)32-26-58)126-88(148)72(47-60-49-114-52-119-60)127-84(144)65(18-12-38-115-101(108)109)120-80(143)50-118-93(153)76-21-15-42-135(76)99(159)69(17-10-11-37-104)124-92(152)75(51-136)130-94(154)77-22-16-41-134(77)98(158)64(105)44-57-23-29-61(138)30-24-57/h23-34,49,52-56,64-77,81-83,136-140H,8-22,35-48,50-51,104-105H2,1-7H3,(H2,106,141)(H2,107,142)(H,114,119)(H,118,153)(H,120,143)(H,121,147)(H,122,145)(H,123,157)(H,124,152)(H,125,149)(H,126,148)(H,127,144)(H,128,155)(H,129,146)(H,130,154)(H,131,151)(H,132,150)(H,133,156)(H,160,161)(H4,108,109,115)(H4,110,111,116)(H4,112,113,117)/t54-,55-,56+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,81-,82-,83-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046541
PNG
(CHEMBL427966 | Tyr-Pro-Ser-Lys-Pro-Asp-c(Glu-Pro-(...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C151H233N45O40/c1-12-78(7)118(141(229)187-106(70-115(155)205)132(220)182-102(64-77(5)6)134(222)192-119(79(8)13-2)142(230)193-120(82(11)199)143(231)178-97(30-21-59-169-151(162)163)124(212)177-98(50-52-114(154)204)128(216)175-96(29-20-58-168-150(160)161)127(215)188-108(147(235)236)68-86-40-48-91(203)49-41-86)191-135(223)104(67-85-38-46-90(202)47-39-85)184-131(219)105(69-87-72-164-75-170-87)185-126(214)95(28-19-57-167-149(158)159)176-129(217)101(63-76(3)4)181-122(210)80(9)171-136(224)109(73-197)189-130(218)103(66-84-36-44-89(201)45-37-84)183-125(213)93-25-15-17-55-165-116(206)53-51-100(146(234)195-61-23-31-111(195)138(226)172-81(10)121(209)173-94(123(211)174-93)27-18-56-166-148(156)157)180-133(221)107(71-117(207)208)186-139(227)113-33-24-62-196(113)145(233)99(26-14-16-54-152)179-137(225)110(74-198)190-140(228)112-32-22-60-194(112)144(232)92(153)65-83-34-42-88(200)43-35-83/h34-49,72,75-82,92-113,118-120,197-203H,12-33,50-71,73-74,152-153H2,1-11H3,(H2,154,204)(H2,155,205)(H,164,170)(H,165,206)(H,171,224)(H,172,226)(H,173,209)(H,174,211)(H,175,216)(H,176,217)(H,177,212)(H,178,231)(H,179,225)(H,180,221)(H,181,210)(H,182,220)(H,183,213)(H,184,219)(H,185,214)(H,186,227)(H,187,229)(H,188,215)(H,189,218)(H,190,228)(H,191,223)(H,192,222)(H,193,230)(H,207,208)(H,235,236)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)(H4,162,163,169)/t78-,79-,80-,81+,82+,92-,93-,94+,95-,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111+,112-,113+,118-,119-,120-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.70n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448605
PNG
(CHEMBL3127469)
Show SMILES NC(=N)c1ccc2N[C@@H](C[C@H](c3ccccc3)c2c1)c1cccc(c1)-c1ccc(cc1C(O)=O)C(O)=O
Show InChI InChI=1S/C30H25N3O4/c31-28(32)20-10-12-26-24(14-20)23(17-5-2-1-3-6-17)16-27(33-26)19-8-4-7-18(13-19)22-11-9-21(29(34)35)15-25(22)30(36)37/h1-15,23,27,33H,16H2,(H3,31,32)(H,34,35)(H,36,37)/t23-,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50361053
PNG
(CHEMBL1935601)
Show SMILES Fc1cccc(c1)S(=O)(=O)c1ccc2c3CCNC4(CCCOC4)c3oc2c1
Show InChI InChI=1S/C21H20FNO4S/c22-14-3-1-4-15(11-14)28(24,25)16-5-6-17-18-7-9-23-21(8-2-10-26-13-21)20(18)27-19(17)12-16/h1,3-6,11-12,23H,2,7-10,13H2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.40n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from full length human 5HT6 receptor


Bioorg Med Chem Lett 22: 120-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.050
BindingDB Entry DOI: 10.7270/Q24Q7VFX
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
4.60n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor in corpora striata of rats using [3H]NECA


J Med Chem 33: 2240-54 (1990)


Article DOI: 10.1021/jm00170a031
BindingDB Entry DOI: 10.7270/Q2PR7WKF
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM14487
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
5n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A2 receptor in corpora striata of rats using [3H]NECA


J Med Chem 33: 2240-54 (1990)


Article DOI: 10.1021/jm00170a031
BindingDB Entry DOI: 10.7270/Q2PR7WKF
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50046554
PNG
(CHEMBL437656 | Tyr-Pro-Ser-Lys-Pro-Asp-c(Cys-Pro-G...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C148H227N45O40S2/c1-12-75(7)115(138(226)182-101(64-112(152)202)128(216)177-97(58-74(5)6)130(218)189-116(76(8)13-2)139(227)190-117(79(11)196)140(228)174-93(27-19-53-165-148(159)160)120(208)173-94(47-48-111(151)201)124(212)171-92(26-18-52-164-147(157)158)123(211)183-103(144(232)233)62-83-37-45-88(200)46-38-83)188-131(219)99(61-82-35-43-87(199)44-36-82)179-127(215)100(63-84-66-161-72-167-84)180-122(210)91(25-17-51-163-146(155)156)172-125(213)96(57-73(3)4)176-119(207)78(10)169-132(220)104(68-194)184-134(222)106-70-234-235-71-107(143(231)192-55-20-28-108(192)135(223)166-67-113(203)168-77(9)118(206)170-90(24-16-50-162-145(153)154)121(209)178-98(126(214)186-106)60-81-33-41-86(198)42-34-81)187-129(217)102(65-114(204)205)181-136(224)110-30-22-56-193(110)142(230)95(23-14-15-49-149)175-133(221)105(69-195)185-137(225)109-29-21-54-191(109)141(229)89(150)59-80-31-39-85(197)40-32-80/h31-46,66,72-79,89-110,115-117,194-200H,12-30,47-65,67-71,149-150H2,1-11H3,(H2,151,201)(H2,152,202)(H,161,167)(H,166,223)(H,168,203)(H,169,220)(H,170,206)(H,171,212)(H,172,213)(H,173,208)(H,174,228)(H,175,221)(H,176,207)(H,177,216)(H,178,209)(H,179,215)(H,180,210)(H,181,224)(H,182,226)(H,183,211)(H,184,222)(H,185,225)(H,186,214)(H,187,217)(H,188,219)(H,189,218)(H,190,227)(H,204,205)(H,232,233)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)(H4,159,160,165)/t75-,76+,77+,78-,79+,89+,90-,91-,92-,93-,94-,95+,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106+,107+,108+,109-,110+,115-,116-,117-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.10n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50046540
PNG
(CHEMBL437671 | Tyr-Pro-Ser-Lys-Pro-Asp-c((D-Cys)-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C146H227N43O38S2/c1-11-77(7)115(137(221)179-102(67-112(150)198)128(212)174-98(61-76(5)6)130(214)186-116(78(8)12-2)138(222)187-117(80(10)192)139(223)171-94(30-23-57-164-146(157)158)121(205)170-95(50-51-111(149)197)124(208)168-93(29-22-56-163-145(155)156)123(207)180-104(142(226)227)65-84-40-48-89(196)49-41-84)185-131(215)100(64-83-38-46-88(195)47-39-83)176-127(211)101(66-85-69-159-74-165-85)177-122(206)92(28-21-55-162-144(153)154)169-125(209)97(60-75(3)4)173-118(202)79(9)166-132(216)105(70-190)181-134(218)108-73-229-228-72-107(119(203)160-53-19-15-13-14-16-33-113(199)167-91(27-20-54-161-143(151)152)120(204)175-99(126(210)184-108)63-82-36-44-87(194)45-37-82)183-129(213)103(68-114(200)201)178-135(219)110-32-25-59-189(110)141(225)96(26-17-18-52-147)172-133(217)106(71-191)182-136(220)109-31-24-58-188(109)140(224)90(148)62-81-34-42-86(193)43-35-81/h34-49,69,74-80,90-110,115-117,190-196H,11-33,50-68,70-73,147-148H2,1-10H3,(H2,149,197)(H2,150,198)(H,159,165)(H,160,203)(H,166,216)(H,167,199)(H,168,208)(H,169,209)(H,170,205)(H,171,223)(H,172,217)(H,173,202)(H,174,212)(H,175,204)(H,176,211)(H,177,206)(H,178,219)(H,179,221)(H,180,207)(H,181,218)(H,182,220)(H,183,213)(H,184,210)(H,185,215)(H,186,214)(H,187,222)(H,200,201)(H,226,227)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)/t77-,78-,79-,80+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100-,101-,102-,103+,104-,105-,106-,107-,108+,109+,110+,115-,116-,117-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.20n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells


J Med Chem 36: 385-93 (1993)


Article DOI: 10.1021/jm00055a010
BindingDB Entry DOI: 10.7270/Q2WS8S96
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50361050
PNG
(CHEMBL1935592)
Show SMILES COc1cccc(c1)S(=O)(=O)c1ccc2c3CCNCc3oc2c1
Show InChI InChI=1S/C18H17NO4S/c1-22-12-3-2-4-13(9-12)24(20,21)14-5-6-15-16-7-8-19-11-18(16)23-17(15)10-14/h2-6,9-10,19H,7-8,11H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.60n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from full length human 5HT6 receptor


Bioorg Med Chem Lett 22: 120-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.050
BindingDB Entry DOI: 10.7270/Q24Q7VFX
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
GoogleScholar
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PubMed
5.60n/an/an/an/an/an/an/an/a



Pfizer Inc.,

Curated by PDSP Ki Database




J Pharmacol Exp Ther 226: 686-700 (1983)


BindingDB Entry DOI: 10.7270/Q2XP73D5
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1532 total )  |  Next  |  Last  >>
Jump to: