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31 similar compounds to monomer 50376405

Compile data set for download or QSAR
Wt: 4767.4
BDBM50026959
Wt: 439.4
BDBM50177881
Wt: 439.4
BDBM50177884
Wt: 439.4
BDBM50177885
Wt: 439.4
BDBM50177887
Wt: 1738.9
BDBM50265689
Wt: 1724.9
BDBM50265697
Wt: 1724.9
BDBM50265701
Wt: 2163.4
BDBM50260254
Wt: 2163.4
BDBM50260256
Wt: 2703.1
BDBM50332664
Wt: 2689.1
BDBM50332672
Wt: 2717.1
BDBM50332674
Wt: 2717.1
BDBM50332682
Wt: 2727.2
BDBM50332693
Displayed 1 to 15 (of 31 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 50026959,50177881,50177884,50177885,50177887,50265689,50265697,50265701,50260254,50260256,50332664,50332672,50332674,50332682,50332693   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Corticotropin releasing factor receptor 2


(Homo sapiens (Human))
BDBM50026959
PNG
(CHEMBL2370916)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O
Show InChI InChI=1S/C211H362N58O66/c1-29-35-50-117(232-174(300)118(51-36-41-78-212)233-178(304)122(56-46-83-228-210(223)224)237-188(314)133(87-102(7)8)250-191(317)136(90-105(13)14)249-185(311)129(66-75-159(286)287)244-189(315)134(88-103(9)10)254-199(325)144(100-270)259-194(320)139(93-108(19)20)253-197(323)142(96-162(292)293)258-205(331)167(112(24)33-5)264-200(326)145(101-271)260-206(332)168(113(25)34-6)265-201(327)146-58-48-86-269(146)209(335)147-59-49-85-268(147)155(279)99-230-172(298)116(216)60-72-156(280)281)186(312)262-165(110(22)31-3)204(330)246-131(68-77-161(290)291)187(313)263-166(111(23)32-4)203(329)245-130(67-76-160(288)289)184(310)236-119(52-37-42-79-213)175(301)240-125(62-70-150(218)274)180(306)243-128(65-74-158(284)285)183(309)235-121(54-39-44-81-215)177(303)242-127(64-73-157(282)283)182(308)234-120(53-38-43-80-214)176(302)241-126-63-71-154(278)227-82-45-40-55-132(247-171(297)114(26)231-173(299)124(239-181(126)307)61-69-149(217)273)208(334)267(28)148(98-153(221)277)202(328)257-141(95-152(220)276)196(322)255-140(94-151(219)275)195(321)238-123(57-47-84-229-211(225)226)179(305)248-135(89-104(11)12)190(316)251-137(91-106(15)16)192(318)252-138(92-107(17)18)193(319)256-143(97-163(294)295)198(324)266-169(115(27)272)207(333)261-164(170(222)296)109(21)30-2/h102-148,164-169,270-272H,29-101,212-216H2,1-28H3,(H2,217,273)(H2,218,274)(H2,219,275)(H2,220,276)(H2,221,277)(H2,222,296)(H,227,278)(H,230,298)(H,231,299)(H,232,300)(H,233,304)(H,234,308)(H,235,309)(H,236,310)(H,237,314)(H,238,321)(H,239,307)(H,240,301)(H,241,302)(H,242,303)(H,243,306)(H,244,315)(H,245,329)(H,246,330)(H,247,297)(H,248,305)(H,249,311)(H,250,317)(H,251,316)(H,252,318)(H,253,323)(H,254,325)(H,255,322)(H,256,319)(H,257,328)(H,258,331)(H,259,320)(H,260,332)(H,261,333)(H,262,312)(H,263,313)(H,264,326)(H,265,327)(H,266,324)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H4,223,224,228)(H4,225,226,229)/t109-,110-,111-,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-,140-,141-,142-,143-,144-,145-,146-,147-,148-,164-,165-,166-,167-,168-,169-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.570n/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu...


J Med Chem 45: 4737-47 (2002)


Article DOI: 10.1021/jm0202122
BindingDB Entry DOI: 10.7270/Q2WQ04JR
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177881
PNG
(CHEMBL534712 | c-[-Arg-Gly-Asp-Acpca33-])
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H]2CC[C@@H](C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10-,11-,12-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.93n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alphavbeta3 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50260254
PNG
(CHEMBL446897 | NAVPNLRGDLQVLAQKVART)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1/C93H163N31O28/c1-41(2)34-57(82(142)108-47(13)73(133)112-55(26-28-63(96)126)78(138)114-53(22-17-18-30-94)79(139)120-69(44(7)8)88(148)109-48(14)74(134)111-54(24-20-32-105-93(102)103)80(140)123-72(50(16)125)91(151)152)119-89(149)70(45(9)10)121-81(141)56(27-29-64(97)127)115-84(144)59(36-43(5)6)117-86(146)61(39-68(131)132)110-67(130)40-106-77(137)52(23-19-31-104-92(100)101)113-83(143)58(35-42(3)4)116-85(145)60(38-66(99)129)118-87(147)62-25-21-33-124(62)90(150)71(46(11)12)122-75(135)49(15)107-76(136)51(95)37-65(98)128/h41-62,69-72,125H,17-40,94-95H2,1-16H3,(H2,96,126)(H2,97,127)(H2,98,128)(H2,99,129)(H,106,137)(H,107,136)(H,108,142)(H,109,148)(H,110,130)(H,111,134)(H,112,133)(H,113,143)(H,114,138)(H,115,144)(H,116,145)(H,117,146)(H,118,147)(H,119,149)(H,120,139)(H,121,141)(H,122,135)(H,123,140)(H,131,132)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-,72-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Cancer Research UK Clinical Centre

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta6 receptor (unknown origin)-dependent adhesion of mouse 3T3beta6.19 cells to TGFbeta latency associated peptides rel...


J Biol Chem 282: 9657-65 (2007)


Article DOI: 10.1074/jbc.M610461200
BindingDB Entry DOI: 10.7270/Q2PV6K4J
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50260254
PNG
(CHEMBL446897 | NAVPNLRGDLQVLAQKVART)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1/C93H163N31O28/c1-41(2)34-57(82(142)108-47(13)73(133)112-55(26-28-63(96)126)78(138)114-53(22-17-18-30-94)79(139)120-69(44(7)8)88(148)109-48(14)74(134)111-54(24-20-32-105-93(102)103)80(140)123-72(50(16)125)91(151)152)119-89(149)70(45(9)10)121-81(141)56(27-29-64(97)127)115-84(144)59(36-43(5)6)117-86(146)61(39-68(131)132)110-67(130)40-106-77(137)52(23-19-31-104-92(100)101)113-83(143)58(35-42(3)4)116-85(145)60(38-66(99)129)118-87(147)62-25-21-33-124(62)90(150)71(46(11)12)122-75(135)49(15)107-76(136)51(95)37-65(98)128/h41-62,69-72,125H,17-40,94-95H2,1-16H3,(H2,96,126)(H2,97,127)(H2,98,128)(H2,99,129)(H,106,137)(H,107,136)(H,108,142)(H,109,148)(H,110,130)(H,111,134)(H,112,133)(H,113,143)(H,114,138)(H,115,144)(H,116,145)(H,117,146)(H,118,147)(H,119,149)(H,120,139)(H,121,141)(H,122,135)(H,123,140)(H,131,132)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-,72-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.54E+3n/an/an/an/an/an/a



Cancer Research UK Clinical Centre

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta6 receptor-dependent adhesion of human VB6 cells to TGFbeta latency associated peptides relative to control


J Biol Chem 282: 9657-65 (2007)


Article DOI: 10.1074/jbc.M610461200
BindingDB Entry DOI: 10.7270/Q2PV6K4J
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50260256
PNG
((2S,3R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1/C93H163N31O28/c1-41(2)34-57(82(142)108-47(13)73(133)112-55(26-28-63(96)126)78(138)114-53(22-17-18-30-94)79(139)120-69(44(7)8)88(148)109-48(14)74(134)111-54(24-20-32-105-93(102)103)80(140)123-72(50(16)125)91(151)152)119-89(149)70(45(9)10)121-81(141)56(27-29-64(97)127)115-84(144)59(36-43(5)6)117-86(146)61(39-68(131)132)110-67(130)40-106-77(137)52(23-19-31-104-92(100)101)113-83(143)58(35-42(3)4)116-85(145)60(38-66(99)129)118-87(147)62-25-21-33-124(62)90(150)71(46(11)12)122-75(135)49(15)107-76(136)51(95)37-65(98)128/h41-62,69-72,125H,17-40,94-95H2,1-16H3,(H2,96,126)(H2,97,127)(H2,98,128)(H2,99,129)(H,106,137)(H,107,136)(H,108,142)(H,109,148)(H,110,130)(H,111,134)(H,112,133)(H,113,143)(H,114,138)(H,115,144)(H,116,145)(H,117,146)(H,118,147)(H,119,149)(H,120,139)(H,121,141)(H,122,135)(H,123,140)(H,131,132)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69+,70+,71-,72-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.85E+4n/an/an/an/an/an/a



Cancer Research UK Clinical Centre

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta6 receptor (unknown origin)-dependent adhesion of mouse 3T3beta6.19 cells to TGFbeta latency associated peptides rel...


J Biol Chem 282: 9657-65 (2007)


Article DOI: 10.1074/jbc.M610461200
BindingDB Entry DOI: 10.7270/Q2PV6K4J
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50265689
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1/C73H127N25O24/c1-11-15-18-39(90-62(112)41(21-23-48(75)99)87-51(102)31-74)60(110)84-32-52(103)88-40(19-16-25-82-72(78)79)61(111)91-42(22-24-49(76)100)63(113)93-44(27-34(5)6)64(114)86-38(10)59(109)96-58(37(9)14-4)70(120)98-56(35(7)12-2)68(118)85-33-53(104)89-46(29-54(105)106)66(116)94-47(30-55(107)108)67(117)97-57(36(8)13-3)69(119)95-45(28-50(77)101)65(115)92-43(71(121)122)20-17-26-83-73(80)81/h34-47,56-58H,11-33,74H2,1-10H3,(H2,75,99)(H2,76,100)(H2,77,101)(H,84,110)(H,85,118)(H,86,114)(H,87,102)(H,88,103)(H,89,104)(H,90,112)(H,91,111)(H,92,115)(H,93,113)(H,94,116)(H,95,119)(H,96,109)(H,97,117)(H,98,120)(H,105,106)(H,107,108)(H,121,122)(H4,78,79,82)(H4,80,81,83)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,56-,57-,58-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 71n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.008
BindingDB Entry DOI: 10.7270/Q2NS0TNW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50265701
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1/C72H125N25O24/c1-11-14-17-39(60(110)93-44(27-49(76)100)64(114)91-42(70(120)121)19-16-25-82-72(79)80)89-66(116)46(29-54(106)107)94-65(115)45(28-53(104)105)88-52(103)32-84-68(118)56(35(8)12-2)97-69(119)57(36(9)13-3)96-58(108)37(10)85-63(113)43(26-33(4)5)92-61(111)41(21-23-48(75)99)90-59(109)38(18-15-24-81-71(77)78)87-51(102)31-83-67(117)55(34(6)7)95-62(112)40(20-22-47(74)98)86-50(101)30-73/h33-46,55-57H,11-32,73H2,1-10H3,(H2,74,98)(H2,75,99)(H2,76,100)(H,83,117)(H,84,118)(H,85,113)(H,86,101)(H,87,102)(H,88,103)(H,89,116)(H,90,109)(H,91,114)(H,92,111)(H,93,110)(H,94,115)(H,95,112)(H,96,108)(H,97,119)(H,104,105)(H,106,107)(H,120,121)(H4,77,78,81)(H4,79,80,82)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,55-,56-,57-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 118n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.008
BindingDB Entry DOI: 10.7270/Q2NS0TNW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50265697
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1/C72H125N25O24/c1-11-14-17-38(59(109)83-31-52(103)88-45(28-53(104)105)65(115)93-46(29-54(106)107)66(116)97-57(36(9)13-3)69(119)94-44(27-49(76)100)64(114)91-42(70(120)121)19-16-25-82-72(79)80)90-68(118)56(35(8)12-2)96-58(108)37(10)85-63(113)43(26-33(4)5)92-61(111)41(21-23-48(75)99)89-60(110)39(18-15-24-81-71(77)78)87-51(102)32-84-67(117)55(34(6)7)95-62(112)40(20-22-47(74)98)86-50(101)30-73/h33-46,55-57H,11-32,73H2,1-10H3,(H2,74,98)(H2,75,99)(H2,76,100)(H,83,109)(H,84,117)(H,85,113)(H,86,101)(H,87,102)(H,88,103)(H,89,110)(H,90,118)(H,91,114)(H,92,111)(H,93,115)(H,94,119)(H,95,112)(H,96,108)(H,97,116)(H,104,105)(H,106,107)(H,120,121)(H4,77,78,81)(H4,79,80,82)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,55-,56-,57-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 655n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.008
BindingDB Entry DOI: 10.7270/Q2NS0TNW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50265689
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1/C73H127N25O24/c1-11-15-18-39(90-62(112)41(21-23-48(75)99)87-51(102)31-74)60(110)84-32-52(103)88-40(19-16-25-82-72(78)79)61(111)91-42(22-24-49(76)100)63(113)93-44(27-34(5)6)64(114)86-38(10)59(109)96-58(37(9)14-4)70(120)98-56(35(7)12-2)68(118)85-33-53(104)89-46(29-54(105)106)66(116)94-47(30-55(107)108)67(117)97-57(36(8)13-3)69(119)95-45(28-50(77)101)65(115)92-43(71(121)122)20-17-26-83-73(80)81/h34-47,56-58H,11-33,74H2,1-10H3,(H2,75,99)(H2,76,100)(H2,77,101)(H,84,110)(H,85,118)(H,86,114)(H,87,102)(H,88,103)(H,89,104)(H,90,112)(H,91,111)(H,92,115)(H,93,113)(H,94,116)(H,95,119)(H,96,109)(H,97,117)(H,98,120)(H,105,106)(H,107,108)(H,121,122)(H4,78,79,82)(H4,80,81,83)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,56-,57-,58-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 757n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-2 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.008
BindingDB Entry DOI: 10.7270/Q2NS0TNW
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family A member 1


(Mus musculus)
BDBM50332664
PNG
(CHEMBL1632427)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCC=C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C121H208N32O37/c1-16-17-18-19-31-71(134-109(179)79(40-46-94(161)162)144-118(188)88(61-97(167)168)150-116(186)86(59-66(10)11)151-120(190)98(67(12)13)152-119(189)89-36-29-54-153(89)69(15)154)102(172)137-75(35-28-53-131-121(129)130)104(174)140-78(39-45-93(159)160)108(178)136-74(34-23-27-52-125)106(176)147-85(58-65(8)9)115(185)149-87(60-91(127)156)117(187)143-80(41-47-95(163)164)110(180)141-81(42-48-96(165)166)111(181)148-84(57-64(6)7)114(184)142-77(38-44-92(157)158)101(171)132-68(14)100(170)145-82(55-62(2)3)113(183)138-72(32-21-25-50-123)103(173)139-76(37-43-90(126)155)107(177)135-73(33-22-26-51-124)105(175)146-83(56-63(4)5)112(182)133-70(99(128)169)30-20-24-49-122/h16,62-68,70-89,98H,1,17-61,122-125H2,2-15H3,(H2,126,155)(H2,127,156)(H2,128,169)(H,132,171)(H,133,182)(H,134,179)(H,135,177)(H,136,178)(H,137,172)(H,138,183)(H,139,173)(H,140,174)(H,141,180)(H,142,184)(H,143,187)(H,144,188)(H,145,170)(H,146,175)(H,147,176)(H,148,181)(H,149,185)(H,150,186)(H,151,190)(H,152,189)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H4,129,130,131)/t68-,70-,71+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,98-/s2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs


Bioorg Med Chem 18: 8669-78 (2010)


Article DOI: 10.1016/j.bmc.2010.09.074
BindingDB Entry DOI: 10.7270/Q2H41RP3
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family A member 1


(Mus musculus)
BDBM50332672
PNG
(CHEMBL1632435)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCC=C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C120H206N32O37/c1-16-17-18-30-70(133-108(178)78(39-45-93(160)161)143-117(187)87(60-96(166)167)149-115(185)85(58-65(10)11)150-119(189)97(66(12)13)151-118(188)88-35-28-53-152(88)68(15)153)101(171)136-74(34-27-52-130-120(128)129)103(173)139-77(38-44-92(158)159)107(177)135-73(33-22-26-51-124)105(175)146-84(57-64(8)9)114(184)148-86(59-90(126)155)116(186)142-79(40-46-94(162)163)109(179)140-80(41-47-95(164)165)110(180)147-83(56-63(6)7)113(183)141-76(37-43-91(156)157)100(170)131-67(14)99(169)144-81(54-61(2)3)112(182)137-71(31-20-24-49-122)102(172)138-75(36-42-89(125)154)106(176)134-72(32-21-25-50-123)104(174)145-82(55-62(4)5)111(181)132-69(98(127)168)29-19-23-48-121/h16,61-67,69-88,97H,1,17-60,121-124H2,2-15H3,(H2,125,154)(H2,126,155)(H2,127,168)(H,131,170)(H,132,181)(H,133,178)(H,134,176)(H,135,177)(H,136,171)(H,137,182)(H,138,172)(H,139,173)(H,140,179)(H,141,183)(H,142,186)(H,143,187)(H,144,169)(H,145,174)(H,146,175)(H,147,180)(H,148,184)(H,149,185)(H,150,189)(H,151,188)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H4,128,129,130)/t67-,69-,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,97-/s2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs


Bioorg Med Chem 18: 8669-78 (2010)


Article DOI: 10.1016/j.bmc.2010.09.074
BindingDB Entry DOI: 10.7270/Q2H41RP3
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family A member 1


(Mus musculus)
BDBM50332674
PNG
(CHEMBL1632437)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C122H210N32O37/c1-16-17-18-19-20-32-72(135-110(180)80(41-47-95(162)163)145-119(189)89(62-98(168)169)151-117(187)87(60-67(10)11)152-121(191)99(68(12)13)153-120(190)90-37-30-55-154(90)70(15)155)103(173)138-76(36-29-54-132-122(130)131)105(175)141-79(40-46-94(160)161)109(179)137-75(35-24-28-53-126)107(177)148-86(59-66(8)9)116(186)150-88(61-92(128)157)118(188)144-81(42-48-96(164)165)111(181)142-82(43-49-97(166)167)112(182)149-85(58-65(6)7)115(185)143-78(39-45-93(158)159)102(172)133-69(14)101(171)146-83(56-63(2)3)114(184)139-73(33-22-26-51-124)104(174)140-77(38-44-91(127)156)108(178)136-74(34-23-27-52-125)106(176)147-84(57-64(4)5)113(183)134-71(100(129)170)31-21-25-50-123/h16,63-69,71-90,99H,1,17-62,123-126H2,2-15H3,(H2,127,156)(H2,128,157)(H2,129,170)(H,133,172)(H,134,183)(H,135,180)(H,136,178)(H,137,179)(H,138,173)(H,139,184)(H,140,174)(H,141,175)(H,142,181)(H,143,185)(H,144,188)(H,145,189)(H,146,171)(H,147,176)(H,148,177)(H,149,182)(H,150,186)(H,151,187)(H,152,191)(H,153,190)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H4,130,131,132)/t69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-/s2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs


Bioorg Med Chem 18: 8669-78 (2010)


Article DOI: 10.1016/j.bmc.2010.09.074
BindingDB Entry DOI: 10.7270/Q2H41RP3
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family A member 1


(Mus musculus)
BDBM50332682
PNG
(CHEMBL1630182)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCCC=C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C122H210N32O37/c1-16-17-18-19-20-32-72(135-110(180)80(41-47-95(162)163)145-119(189)89(62-98(168)169)151-117(187)87(60-67(10)11)152-121(191)99(68(12)13)153-120(190)90-37-30-55-154(90)70(15)155)103(173)138-76(36-29-54-132-122(130)131)105(175)141-79(40-46-94(160)161)109(179)137-75(35-24-28-53-126)107(177)148-86(59-66(8)9)116(186)150-88(61-92(128)157)118(188)144-81(42-48-96(164)165)111(181)142-82(43-49-97(166)167)112(182)149-85(58-65(6)7)115(185)143-78(39-45-93(158)159)102(172)133-69(14)101(171)146-83(56-63(2)3)114(184)139-73(33-22-26-51-124)104(174)140-77(38-44-91(127)156)108(178)136-74(34-23-27-52-125)106(176)147-84(57-64(4)5)113(183)134-71(100(129)170)31-21-25-50-123/h16,63-69,71-90,99H,1,17-62,123-126H2,2-15H3,(H2,127,156)(H2,128,157)(H2,129,170)(H,133,172)(H,134,183)(H,135,180)(H,136,178)(H,137,179)(H,138,173)(H,139,184)(H,140,174)(H,141,175)(H,142,181)(H,143,185)(H,144,188)(H,145,189)(H,146,171)(H,147,176)(H,148,177)(H,149,182)(H,150,186)(H,151,187)(H,152,191)(H,153,190)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H4,130,131,132)/t69-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-/s2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs


Bioorg Med Chem 18: 8669-78 (2010)


Article DOI: 10.1016/j.bmc.2010.09.074
BindingDB Entry DOI: 10.7270/Q2H41RP3
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family A member 1


(Mus musculus)
BDBM50332693
PNG
(CHEMBL1630194)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCC=C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C125H216N32O35/c1-17-19-21-23-25-38-77(109(177)151-89(62-69(7)8)118(186)146-83(45-50-97(161)162)105(173)136-73(15)104(172)149-87(60-67(3)4)117(185)143-78(39-27-31-55-127)107(175)144-82(44-49-95(130)159)112(180)140-79(40-28-32-56-128)110(178)150-88(61-68(5)6)116(184)137-75(103(132)171)36-26-30-54-126)139-114(182)85(47-52-99(165)166)147-121(189)92(65-96(131)160)153-119(187)90(63-70(9)10)152-111(179)80(41-29-33-57-129)141-113(181)84(46-51-98(163)164)145-108(176)81(42-34-58-135-125(133)134)142-106(174)76(37-24-22-20-18-2)138-115(183)86(48-53-100(167)168)148-122(190)93(66-101(169)170)154-120(188)91(64-71(11)12)155-124(192)102(72(13)14)156-123(191)94-43-35-59-157(94)74(16)158/h17-18,67-73,75-94,102H,1-2,19-66,126-129H2,3-16H3,(H2,130,159)(H2,131,160)(H2,132,171)(H,136,173)(H,137,184)(H,138,183)(H,139,182)(H,140,180)(H,141,181)(H,142,174)(H,143,185)(H,144,175)(H,145,176)(H,146,186)(H,147,189)(H,148,190)(H,149,172)(H,150,178)(H,151,177)(H,152,179)(H,153,187)(H,154,188)(H,155,192)(H,156,191)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H4,133,134,135)/t73-,75-,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,102-/s2
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n/an/an/an/a 800n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs


Bioorg Med Chem 18: 8669-78 (2010)


Article DOI: 10.1016/j.bmc.2010.09.074
BindingDB Entry DOI: 10.7270/Q2H41RP3
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50177881
PNG
(CHEMBL534712 | c-[-Arg-Gly-Asp-Acpca33-])
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H]2CC[C@@H](C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10-,11-,12-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50177884
PNG
(CHEMBL534934 | c-[-Arg-Gly-Asp-Acpca31-])
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H]2CC[C@H](C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10+,11-,12-/m0/s1
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n/an/a 3.43n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50177885
PNG
(CHEMBL540622 | c-[-Arg-Gly-Asp-Acpca30-])
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CC[C@@H](C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10+,11+,12+/m1/s1
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n/an/a 6.56n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50177887
PNG
(CHEMBL269913 | CHEMBL556402 | c-[-Arg-Gly-Asp-Acpc...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10-,11+,12+/m1/s1
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n/an/a 0.590n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50177887
PNG
(CHEMBL269913 | CHEMBL556402 | c-[-Arg-Gly-Asp-Acpc...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10-,11+,12+/m1/s1
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n/an/a 1.12n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177887
PNG
(CHEMBL269913 | CHEMBL556402 | c-[-Arg-Gly-Asp-Acpc...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10-,11+,12+/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177887
PNG
(CHEMBL269913 | CHEMBL556402 | c-[-Arg-Gly-Asp-Acpc...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10-,11+,12+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alphavbeta3 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177884
PNG
(CHEMBL534934 | c-[-Arg-Gly-Asp-Acpca31-])
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H]2CC[C@H](C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10+,11-,12-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alphavbeta3 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177885
PNG
(CHEMBL540622 | c-[-Arg-Gly-Asp-Acpca30-])
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CC[C@@H](C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10+,11+,12+/m1/s1
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n/an/a 7.70n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alphavbeta3 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50026959
PNG
(CHEMBL2370916)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O
Show InChI InChI=1S/C211H362N58O66/c1-29-35-50-117(232-174(300)118(51-36-41-78-212)233-178(304)122(56-46-83-228-210(223)224)237-188(314)133(87-102(7)8)250-191(317)136(90-105(13)14)249-185(311)129(66-75-159(286)287)244-189(315)134(88-103(9)10)254-199(325)144(100-270)259-194(320)139(93-108(19)20)253-197(323)142(96-162(292)293)258-205(331)167(112(24)33-5)264-200(326)145(101-271)260-206(332)168(113(25)34-6)265-201(327)146-58-48-86-269(146)209(335)147-59-49-85-268(147)155(279)99-230-172(298)116(216)60-72-156(280)281)186(312)262-165(110(22)31-3)204(330)246-131(68-77-161(290)291)187(313)263-166(111(23)32-4)203(329)245-130(67-76-160(288)289)184(310)236-119(52-37-42-79-213)175(301)240-125(62-70-150(218)274)180(306)243-128(65-74-158(284)285)183(309)235-121(54-39-44-81-215)177(303)242-127(64-73-157(282)283)182(308)234-120(53-38-43-80-214)176(302)241-126-63-71-154(278)227-82-45-40-55-132(247-171(297)114(26)231-173(299)124(239-181(126)307)61-69-149(217)273)208(334)267(28)148(98-153(221)277)202(328)257-141(95-152(220)276)196(322)255-140(94-151(219)275)195(321)238-123(57-47-84-229-211(225)226)179(305)248-135(89-104(11)12)190(316)251-137(91-106(15)16)192(318)252-138(92-107(17)18)193(319)256-143(97-163(294)295)198(324)266-169(115(27)272)207(333)261-164(170(222)296)109(21)30-2/h102-148,164-169,270-272H,29-101,212-216H2,1-28H3,(H2,217,273)(H2,218,274)(H2,219,275)(H2,220,276)(H2,221,277)(H2,222,296)(H,227,278)(H,230,298)(H,231,299)(H,232,300)(H,233,304)(H,234,308)(H,235,309)(H,236,310)(H,237,314)(H,238,321)(H,239,307)(H,240,301)(H,241,302)(H,242,303)(H,243,306)(H,244,315)(H,245,329)(H,246,330)(H,247,297)(H,248,305)(H,249,311)(H,250,317)(H,251,316)(H,252,318)(H,253,323)(H,254,325)(H,255,322)(H,256,319)(H,257,328)(H,258,331)(H,259,320)(H,260,332)(H,261,333)(H,262,312)(H,263,313)(H,264,326)(H,265,327)(H,266,324)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H4,223,224,228)(H4,225,226,229)/t109-,110-,111-,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-,140-,141-,142-,143-,144-,145-,146-,147-,148-,164-,165-,166-,167-,168-,169-/m0/s1
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n/an/a 7.70n/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine


J Med Chem 45: 4737-47 (2002)


Article DOI: 10.1021/jm0202122
BindingDB Entry DOI: 10.7270/Q2WQ04JR
More data for this
Ligand-Target Pair