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Compile Data Set for Download or QSAR

Found 2049 hits with Last Name = 'schechter' and Initial = 'le'   
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
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50109062
PNG
(3-{1-[2-(2,3-Dihydro-benzo[1,4]dioxin-5-yloxy)-eth...)
Show SMILES Fc1ccc2[nH]cc(CC3CCN(CCOc4cccc5OCCOc45)CC3)c2c1
Show InChI InChI=1S/C24H27FN2O3/c25-19-4-5-21-20(15-19)18(16-26-21)14-17-6-8-27(9-7-17)10-11-28-22-2-1-3-23-24(22)30-13-12-29-23/h1-5,15-17,26H,6-14H2
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0.0100n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Affinity of the compound for RB Serotonin transporter was determined in vitro by incubating compound


Bioorg Med Chem Lett 12: 307-10 (2002)


Article DOI: 10.1016/s0960-894x(01)00746-6
BindingDB Entry DOI: 10.7270/Q2FJ2G2M
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50109058
PNG
(1H-4-indolyl 2-[4-(1H-3-indolyl)-1,2,3,6-tetrahydr...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ccccc12)Oc1cccc2[nH]ccc12
Show InChI InChI=1S/C23H23N3O/c1-2-5-21-18(4-1)20(16-25-21)17-9-12-26(13-10-17)14-15-27-23-7-3-6-22-19(23)8-11-24-22/h1-9,11,16,24-25H,10,12-15H2
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0.0300n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Affinity of the compound for RB Serotonin transporter was determined in vitro by incubating compound


Bioorg Med Chem Lett 12: 307-10 (2002)


Article DOI: 10.1016/s0960-894x(01)00746-6
BindingDB Entry DOI: 10.7270/Q2FJ2G2M
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM82288
PNG
(NPY, porcine | NPY26-36, porcine)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)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(N)=O
Show InChI InChI=1S/C67H106N22O16/c1-8-34(5)52(87-62(102)48(28-38-16-20-41(92)21-17-38)84-56(96)42(68)29-39-31-76-32-79-39)63(103)86-49(30-51(70)94)60(100)85-47(26-33(3)4)61(101)88-53(35(6)9-2)64(104)89-54(36(7)90)65(105)82-44(13-11-25-78-67(74)75)57(97)81-45(22-23-50(69)93)59(99)80-43(12-10-24-77-66(72)73)58(98)83-46(55(71)95)27-37-14-18-40(91)19-15-37/h14-21,31-36,42-49,52-54,90-92H,8-13,22-30,68H2,1-7H3,(H2,69,93)(H2,70,94)(H2,71,95)(H,76,79)(H,80,99)(H,81,97)(H,82,105)(H,83,98)(H,84,96)(H,85,100)(H,86,103)(H,87,102)(H,88,101)(H,89,104)(H4,72,73,77)(H4,74,75,78)/t34-,35-,36+,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-,54-/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by PDSP Ki Database




EMBO J 14: 2806-15 (1995)


BindingDB Entry DOI: 10.7270/Q2BK19VW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50150101
PNG
(CHEMBL419240 | [2-(2,3-Dihydro-benzo[1,4]dioxin-5-...)
Show SMILES Fc1ccc2[nH]cc(CCCNCCOc3cccc4OCCOc34)c2c1
Show InChI InChI=1S/C21H23FN2O3/c22-16-6-7-18-17(13-16)15(14-24-18)3-2-8-23-9-10-25-19-4-1-5-20-21(19)27-12-11-26-20/h1,4-7,13-14,23-24H,2-3,8-12H2
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0.0800n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]-paroxetine


J Med Chem 47: 3823-42 (2004)


Article DOI: 10.1021/jm0304010
BindingDB Entry DOI: 10.7270/Q2S46RDW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
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](CCSC)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(N)=O
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,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-,148-,149-,150-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by PDSP Ki Database




EMBO J 14: 2806-15 (1995)


BindingDB Entry DOI: 10.7270/Q2BK19VW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50191633
PNG
((3S)-3-{(cyclopropylmethyl)[3-(5-fluoro-1H-indol-3...)
Show SMILES NC(=O)c1ccc(F)c2OC[C@H](Cc12)N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1
Show InChI InChI=1S/C25H27F2N3O2/c26-17-5-8-23-20(10-17)16(12-29-23)2-1-9-30(13-15-3-4-15)18-11-21-19(25(28)31)6-7-22(27)24(21)32-14-18/h5-8,10,12,15,18,29H,1-4,9,11,13-14H2,(H2,28,31)/t18-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 49: 4785-9 (2006)


Article DOI: 10.1021/jm060218h
BindingDB Entry DOI: 10.7270/Q261114D
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50102006
PNG
(3-[4-(6-Methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-c...)
Show SMILES COc1ccc2CN(CCc2c1)[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C25H27N3O/c1-29-22-8-5-20-16-28(11-10-19(20)13-22)21-6-3-18(4-7-21)24-15-27-25-9-2-17(14-26)12-23(24)25/h2,5,8-9,12-13,15,18,21,27H,3-4,6-7,10-11,16H2,1H3/t18-,21+
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0.100n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes


Bioorg Med Chem Lett 11: 1885-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00334-1
BindingDB Entry DOI: 10.7270/Q2GM86K9
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM82299
PNG
(PYY Pro34, Human)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C193H293N53O58/c1-17-100(12)154(240-180(292)142-37-25-73-243(142)186(298)116(195)81-105-39-49-111(250)50-40-105)183(295)223-124(29-18-19-67-194)187(299)244-74-27-36-141(244)179(291)221-121(60-64-149(260)261)158(270)215-103(15)185(297)242-72-24-34-139(242)177(289)211-91-146(257)216-120(59-63-148(258)259)162(274)235-136(89-152(266)267)166(278)214-102(14)157(269)238-147(93-248)304(303)246-76-28-38-143(246)181(293)222-123(62-66-151(264)265)163(275)219-122(61-65-150(262)263)164(276)225-127(78-96(4)5)168(280)233-134(87-144(196)255)173(285)218-117(30-20-68-207-190(198)199)159(271)229-131(83-107-43-53-113(252)54-44-107)171(283)230-130(82-106-41-51-112(251)52-42-106)165(277)213-101(13)156(268)237-138(92-247)176(288)228-126(77-95(2)3)167(279)217-118(31-21-69-208-191(200)201)160(272)232-133(86-110-90-206-94-212-110)172(284)231-132(84-108-45-55-114(253)56-46-108)170(282)226-128(79-97(6)7)169(281)234-135(88-145(197)256)174(286)227-129(80-98(8)9)175(287)239-153(99(10)11)182(294)241-155(104(16)249)184(296)224-125(33-23-71-210-193(204)205)188(300)245-75-26-35-140(245)178(290)220-119(32-22-70-209-192(202)203)161(273)236-137(189(301)302)85-109-47-57-115(254)58-48-109/h39-58,90,94-104,116-143,147,153-155,247-254H,17-38,59-89,91-93,194-195H2,1-16H3,(H2,196,255)(H2,197,256)(H,206,212)(H,211,289)(H,213,277)(H,214,278)(H,215,270)(H,216,257)(H,217,279)(H,218,285)(H,219,275)(H,220,290)(H,221,291)(H,222,293)(H,223,295)(H,224,296)(H,225,276)(H,226,282)(H,227,286)(H,228,288)(H,229,271)(H,230,283)(H,231,284)(H,232,272)(H,233,280)(H,234,281)(H,235,274)(H,236,273)(H,237,268)(H,238,269)(H,239,287)(H,240,292)(H,241,294)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,301,302)(H4,198,199,207)(H4,200,201,208)(H4,202,203,209)(H4,204,205,210)/t100?,101-,102-,103-,104+,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-,147+,153-,154-,155-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by PDSP Ki Database




EMBO J 14: 2806-15 (1995)


BindingDB Entry DOI: 10.7270/Q2BK19VW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50153628
PNG
(4-[3-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-...)
Show SMILES C(COc1cccc2[nH]ccc12)CN1C2CCC1C=C(C2)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H28N2O/c1-2-6-21-17-22(10-9-20(21)5-1)23-18-24-11-12-25(19-23)30(24)15-4-16-31-28-8-3-7-27-26(28)13-14-29-27/h1-3,5-10,13-14,17-18,24-25,29H,4,11-12,15-16,19H2
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0.140n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro binding affinity for serotonin transporter


Bioorg Med Chem Lett 14: 5281-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.030
BindingDB Entry DOI: 10.7270/Q2F76C1B
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM82421
PNG
(CAS_81858-94-8 | PYY, porcine)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=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](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)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/C189H287N53O59/c1-92(2)74-124(166(279)215-114(27-18-66-203-186(194)195)158(271)230-131(83-107-86-202-91-208-107)171(284)229-130(81-105-41-51-111(250)52-42-105)169(282)224-125(75-93(3)4)167(280)231-132(84-142(193)253)172(285)225-127(77-95(7)8)173(286)237-150(96(9)10)180(293)238-151(101(15)246)181(294)221-117(30-21-69-206-189(200)201)156(269)217-119(55-60-141(192)252)161(274)214-116(29-20-68-205-188(198)199)159(272)233-134(185(298)299)82-106-43-53-112(251)54-44-106)226-175(288)135(88-243)234-153(266)97(11)209-164(277)128(79-103-37-47-109(248)48-38-103)228-170(283)129(80-104-39-49-110(249)50-40-104)227-157(270)115(28-19-67-204-187(196)197)216-174(287)136(89-244)235-168(281)126(76-94(5)6)223-163(276)121(58-63-147(259)260)218-162(275)122(59-64-148(261)262)220-179(292)140-34-25-73-242(140)301(300)144(90-245)236-154(267)99(13)210-165(278)133(85-149(263)264)232-160(273)118(56-61-145(255)256)213-143(254)87-207-176(289)137-31-22-70-239(137)182(295)100(14)212-155(268)120(57-62-146(257)258)219-178(291)139-33-24-72-241(139)184(297)123(26-16-17-65-190)222-152(265)98(12)211-177(290)138-32-23-71-240(138)183(296)113(191)78-102-35-45-108(247)46-36-102/h35-54,86,91-101,113-140,144,150-151,243-251H,16-34,55-85,87-90,190-191H2,1-15H3,(H2,192,252)(H2,193,253)(H,202,208)(H,207,289)(H,209,277)(H,210,278)(H,211,290)(H,212,268)(H,213,254)(H,214,274)(H,215,279)(H,216,287)(H,217,269)(H,218,275)(H,219,291)(H,220,292)(H,221,294)(H,222,265)(H,223,276)(H,224,282)(H,225,285)(H,226,288)(H,227,270)(H,228,283)(H,229,284)(H,230,271)(H,231,280)(H,232,273)(H,233,272)(H,234,266)(H,235,281)(H,236,267)(H,237,286)(H,238,293)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,298,299)(H4,194,195,203)(H4,196,197,204)(H4,198,199,205)(H4,200,201,206)/t97-,98-,99-,100-,101+,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-,144+,150-,151-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by PDSP Ki Database




EMBO J 14: 2806-15 (1995)


BindingDB Entry DOI: 10.7270/Q2BK19VW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50109057
PNG
(3-{1-[2-(2,3-Dihydro-benzo[1,4]dioxin-5-yloxy)-eth...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCOc2cccc3OCCOc23)CC1
Show InChI InChI=1S/C23H23FN2O3/c24-17-4-5-18-19(15-25-20(18)14-17)16-6-8-26(9-7-16)10-11-27-21-2-1-3-22-23(21)29-13-12-28-22/h1-6,14-15,25H,7-13H2
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0.150n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Affinity of the compound for RB Serotonin transporter was determined in vitro by incubating compound


Bioorg Med Chem Lett 12: 307-10 (2002)


Article DOI: 10.1016/s0960-894x(01)00746-6
BindingDB Entry DOI: 10.7270/Q2FJ2G2M
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM82276
PNG
(L31,P34-NPY,human | NPY Leu31, Pro34, human, rat |...)
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](CCSC)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(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C188H282N54O56S/c1-15-94(8)148(178(292)231-127(81-139(191)251)165(279)223-122(74-92(4)5)168(282)235-147(93(6)7)177(291)237-149(99(13)245)179(293)220-119(31-21-66-206-188(200)201)183(297)241-70-25-35-137(241)174(288)218-114(30-20-65-205-187(198)199)155(269)221-120(150(193)264)76-101-39-49-107(247)50-40-101)236-169(283)125(79-104-45-55-110(250)56-46-104)226-164(278)126(80-105-86-202-90-208-105)227-157(271)113(29-19-64-204-186(196)197)216-161(275)121(73-91(2)3)222-153(267)96(10)210-170(284)132(88-243)233-163(277)124(78-103-43-53-109(249)54-44-103)225-162(276)123(77-102-41-51-108(248)52-42-102)224-156(270)112(28-18-63-203-185(194)195)214-151(265)95(9)209-154(268)117(61-72-299-14)217-166(280)129(84-145(260)261)229-159(273)116(58-60-143(256)257)215-152(266)97(11)211-173(287)135-33-23-67-238(135)180(294)98(12)212-160(274)128(83-144(258)259)228-158(272)115(57-59-142(254)255)213-141(253)87-207-172(286)134-32-22-69-240(134)184(298)131(82-140(192)252)232-167(281)130(85-146(262)263)230-175(289)138-36-26-71-242(138)182(296)118(27-16-17-62-189)219-171(285)133(89-244)234-176(290)136-34-24-68-239(136)181(295)111(190)75-100-37-47-106(246)48-38-100/h37-56,86,90-99,111-138,147-149,243-250H,15-36,57-85,87-89,189-190H2,1-14H3,(H2,191,251)(H2,192,252)(H2,193,264)(H,202,208)(H,207,286)(H,209,268)(H,210,284)(H,211,287)(H,212,274)(H,213,253)(H,214,265)(H,215,266)(H,216,275)(H,217,280)(H,218,288)(H,219,285)(H,220,293)(H,221,269)(H,222,267)(H,223,279)(H,224,270)(H,225,276)(H,226,278)(H,227,271)(H,228,272)(H,229,273)(H,230,289)(H,231,292)(H,232,281)(H,233,277)(H,234,290)(H,235,282)(H,236,283)(H,237,291)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H4,194,195,203)(H4,196,197,204)(H4,198,199,205)(H4,200,201,206)/t94-,95-,96-,97-,98-,99+,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-,147-,148-,149-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by PDSP Ki Database




EMBO J 14: 2806-15 (1995)


BindingDB Entry DOI: 10.7270/Q2BK19VW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50109055
PNG
(3-{1-[2-(2,3-Dihydro-benzo[1,4]dioxin-5-yloxy)-eth...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ccccc12)Oc1cccc2OCCOc12
Show InChI InChI=1S/C23H24N2O3/c1-2-5-20-18(4-1)19(16-24-20)17-8-10-25(11-9-17)12-13-26-21-6-3-7-22-23(21)28-15-14-27-22/h1-8,16,24H,9-15H2
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0.170n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Affinity of the compound for RB Serotonin transporter was determined in vitro by incubating compound


Bioorg Med Chem Lett 12: 307-10 (2002)


Article DOI: 10.1016/s0960-894x(01)00746-6
BindingDB Entry DOI: 10.7270/Q2FJ2G2M
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM82279
PNG
(CAS_118997-30-1 | PYY, human)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)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/C193H294N54O59/c1-17-99(12)154(242-181(295)141-35-25-73-245(141)187(301)115(195)80-104-37-47-110(251)48-38-104)184(298)226-125(28-18-19-67-194)188(302)246-74-26-34-140(246)180(294)223-122(59-64-149(262)263)158(272)216-102(15)186(300)244-72-24-33-139(244)179(293)212-90-146(259)217-120(58-63-148(260)261)163(277)237-136(88-152(268)269)168(282)215-101(14)157(271)240-147(92-249)306(305)247-75-27-36-142(247)182(296)224-124(61-66-151(266)267)165(279)222-123(60-65-150(264)265)166(280)227-127(77-95(4)5)170(284)235-134(86-144(197)257)175(289)220-116(29-20-68-208-190(199)200)160(274)231-131(82-106-41-51-112(253)52-42-106)173(287)232-130(81-105-39-49-111(252)50-40-105)167(281)214-100(13)156(270)239-138(91-248)178(292)230-126(76-94(2)3)169(283)219-117(30-21-69-209-191(201)202)161(275)234-133(85-109-89-207-93-213-109)174(288)233-132(83-107-43-53-113(254)54-44-107)172(286)228-128(78-96(6)7)171(285)236-135(87-145(198)258)176(290)229-129(79-97(8)9)177(291)241-153(98(10)11)183(297)243-155(103(16)250)185(299)225-119(32-23-71-211-193(205)206)159(273)221-121(57-62-143(196)256)164(278)218-118(31-22-70-210-192(203)204)162(276)238-137(189(303)304)84-108-45-55-114(255)56-46-108/h37-56,89,93-103,115-142,147,153-155,248-255H,17-36,57-88,90-92,194-195H2,1-16H3,(H2,196,256)(H2,197,257)(H2,198,258)(H,207,213)(H,212,293)(H,214,281)(H,215,282)(H,216,272)(H,217,259)(H,218,278)(H,219,283)(H,220,289)(H,221,273)(H,222,279)(H,223,294)(H,224,296)(H,225,299)(H,226,298)(H,227,280)(H,228,286)(H,229,290)(H,230,292)(H,231,274)(H,232,287)(H,233,288)(H,234,275)(H,235,284)(H,236,285)(H,237,277)(H,238,276)(H,239,270)(H,240,271)(H,241,291)(H,242,295)(H,243,297)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,303,304)(H4,199,200,208)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)/t99?,100-,101-,102-,103+,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-,147+,153-,154-,155-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by PDSP Ki Database




EMBO J 14: 2806-15 (1995)


BindingDB Entry DOI: 10.7270/Q2BK19VW
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50109058
PNG
(1H-4-indolyl 2-[4-(1H-3-indolyl)-1,2,3,6-tetrahydr...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ccccc12)Oc1cccc2[nH]ccc12
Show InChI InChI=1S/C23H23N3O/c1-2-5-21-18(4-1)20(16-25-21)17-9-12-26(13-10-17)14-15-27-23-7-3-6-22-19(23)8-11-24-22/h1-9,11,16,24-25H,10,12-15H2
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0.190n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Alpha-1 adrenergic receptor was determined by the displacement of [3H]prazosin


Bioorg Med Chem Lett 12: 307-10 (2002)


Article DOI: 10.1016/s0960-894x(01)00746-6
BindingDB Entry DOI: 10.7270/Q2FJ2G2M
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50153629
PNG
(4-[2-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-...)
Show SMILES C(CN1C2CCC1C=C(C2)c1ccc2ccccc2c1)Oc1cccc2[nH]ccc12
Show InChI InChI=1S/C27H26N2O/c1-2-5-20-16-21(9-8-19(20)4-1)22-17-23-10-11-24(18-22)29(23)14-15-30-27-7-3-6-26-25(27)12-13-28-26/h1-9,12-13,16-17,23-24,28H,10-11,14-15,18H2
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0.200n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro binding affinity for serotonin transporter


Bioorg Med Chem Lett 14: 5281-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.030
BindingDB Entry DOI: 10.7270/Q2F76C1B
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50109060
PNG
(5-{2-[4-(1H-Indol-3-yl)-3,6-dihydro-2H-pyridin-1-y...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ccccc12)Oc1cccc2ncccc12
Show InChI InChI=1S/C24H23N3O/c1-2-7-22-19(5-1)21(17-26-22)18-10-13-27(14-11-18)15-16-28-24-9-3-8-23-20(24)6-4-12-25-23/h1-10,12,17,26H,11,13-16H2
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0.230n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Affinity of the compound for RB Serotonin transporter was determined in vitro by incubating compound


Bioorg Med Chem Lett 12: 307-10 (2002)


Article DOI: 10.1016/s0960-894x(01)00746-6
BindingDB Entry DOI: 10.7270/Q2FJ2G2M
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50334730
PNG
(3-(Naphthalen-1-ylsulfonyl)-5-(piperazin-1-ylmethy...)
Show SMILES O=S(=O)(c1n[nH]c2ccc(CN3CCNCC3)cc12)c1cccc2ccccc12
Show InChI InChI=1S/C22H22N4O2S/c27-29(28,21-7-3-5-17-4-1-2-6-18(17)21)22-19-14-16(8-9-20(19)24-25-22)15-26-12-10-23-11-13-26/h1-9,14,23H,10-13,15H2,(H,24,25)
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0.240n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells


Bioorg Med Chem 19: 650-62 (2011)


Article DOI: 10.1016/j.bmc.2010.10.033
BindingDB Entry DOI: 10.7270/Q29S1R9V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50295066
PNG
((2S)-8-Methyl-2-{[4-(6-nitroquinolin-2-yl)piperazi...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)[N+]([O-])=O)COc3ccc2n1
Show InChI InChI=1S/C26H25N5O4/c1-17-2-5-21-23(27-17)7-8-24-26(21)35-20(16-34-24)15-29-10-12-30(13-11-29)25-9-3-18-14-19(31(32)33)4-6-22(18)28-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50159192
PNG
(4-Iodo-N-[3-((R)-1-methyl-pyrrolidin-2-ylmethyl)-1...)
Show SMILES CN1CCCC1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(I)cc3)cc12
Show InChI InChI=1S/C20H22IN3O2S/c1-24-10-2-3-17(24)11-14-13-22-20-9-6-16(12-19(14)20)23-27(25,26)18-7-4-15(21)5-8-18/h4-9,12-13,17,22-23H,2-3,10-11H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells


J Med Chem 48: 353-6 (2005)


Article DOI: 10.1021/jm049243i
BindingDB Entry DOI: 10.7270/Q27W6D00
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50300820
PNG
(CHEMBL565723 | N-(2-{3-[(3-Chlorophenyl)sulfonyl]-...)
Show SMILES CNCCn1cc(c2cccnc12)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C16H16ClN3O2S/c1-18-8-9-20-11-15(14-6-3-7-19-16(14)20)23(21,22)13-5-2-4-12(17)10-13/h2-7,10-11,18H,8-9H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells


Bioorg Med Chem 17: 5153-63 (2009)


Article DOI: 10.1016/j.bmc.2009.05.055
BindingDB Entry DOI: 10.7270/Q25T3KJS
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM82279
PNG
(CAS_118997-30-1 | PYY, human)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)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/C193H294N54O59/c1-17-99(12)154(242-181(295)141-35-25-73-245(141)187(301)115(195)80-104-37-47-110(251)48-38-104)184(298)226-125(28-18-19-67-194)188(302)246-74-26-34-140(246)180(294)223-122(59-64-149(262)263)158(272)216-102(15)186(300)244-72-24-33-139(244)179(293)212-90-146(259)217-120(58-63-148(260)261)163(277)237-136(88-152(268)269)168(282)215-101(14)157(271)240-147(92-249)306(305)247-75-27-36-142(247)182(296)224-124(61-66-151(266)267)165(279)222-123(60-65-150(264)265)166(280)227-127(77-95(4)5)170(284)235-134(86-144(197)257)175(289)220-116(29-20-68-208-190(199)200)160(274)231-131(82-106-41-51-112(253)52-42-106)173(287)232-130(81-105-39-49-111(252)50-40-105)167(281)214-100(13)156(270)239-138(91-248)178(292)230-126(76-94(2)3)169(283)219-117(30-21-69-209-191(201)202)161(275)234-133(85-109-89-207-93-213-109)174(288)233-132(83-107-43-53-113(254)54-44-107)172(286)228-128(78-96(6)7)171(285)236-135(87-145(198)258)176(290)229-129(79-97(8)9)177(291)241-153(98(10)11)183(297)243-155(103(16)250)185(299)225-119(32-23-71-211-193(205)206)159(273)221-121(57-62-143(196)256)164(278)218-118(31-22-70-210-192(203)204)162(276)238-137(189(303)304)84-108-45-55-114(255)56-46-108/h37-56,89,93-103,115-142,147,153-155,248-255H,17-36,57-88,90-92,194-195H2,1-16H3,(H2,196,256)(H2,197,257)(H2,198,258)(H,207,213)(H,212,293)(H,214,281)(H,215,282)(H,216,272)(H,217,259)(H,218,278)(H,219,283)(H,220,289)(H,221,273)(H,222,279)(H,223,294)(H,224,296)(H,225,299)(H,226,298)(H,227,280)(H,228,286)(H,229,290)(H,230,292)(H,231,274)(H,232,287)(H,233,288)(H,234,275)(H,235,284)(H,236,285)(H,237,277)(H,238,276)(H,239,270)(H,240,271)(H,241,291)(H,242,295)(H,243,297)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,303,304)(H4,199,200,208)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)/t99?,100-,101-,102-,103+,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-,147+,153-,154-,155-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by PDSP Ki Database




EMBO J 14: 2806-15 (1995)


BindingDB Entry DOI: 10.7270/Q2BK19VW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM82421
PNG
(CAS_81858-94-8 | PYY, porcine)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=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](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)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/C189H287N53O59/c1-92(2)74-124(166(279)215-114(27-18-66-203-186(194)195)158(271)230-131(83-107-86-202-91-208-107)171(284)229-130(81-105-41-51-111(250)52-42-105)169(282)224-125(75-93(3)4)167(280)231-132(84-142(193)253)172(285)225-127(77-95(7)8)173(286)237-150(96(9)10)180(293)238-151(101(15)246)181(294)221-117(30-21-69-206-189(200)201)156(269)217-119(55-60-141(192)252)161(274)214-116(29-20-68-205-188(198)199)159(272)233-134(185(298)299)82-106-43-53-112(251)54-44-106)226-175(288)135(88-243)234-153(266)97(11)209-164(277)128(79-103-37-47-109(248)48-38-103)228-170(283)129(80-104-39-49-110(249)50-40-104)227-157(270)115(28-19-67-204-187(196)197)216-174(287)136(89-244)235-168(281)126(76-94(5)6)223-163(276)121(58-63-147(259)260)218-162(275)122(59-64-148(261)262)220-179(292)140-34-25-73-242(140)301(300)144(90-245)236-154(267)99(13)210-165(278)133(85-149(263)264)232-160(273)118(56-61-145(255)256)213-143(254)87-207-176(289)137-31-22-70-239(137)182(295)100(14)212-155(268)120(57-62-146(257)258)219-178(291)139-33-24-72-241(139)184(297)123(26-16-17-65-190)222-152(265)98(12)211-177(290)138-32-23-71-240(138)183(296)113(191)78-102-35-45-108(247)46-36-102/h35-54,86,91-101,113-140,144,150-151,243-251H,16-34,55-85,87-90,190-191H2,1-15H3,(H2,192,252)(H2,193,253)(H,202,208)(H,207,289)(H,209,277)(H,210,278)(H,211,290)(H,212,268)(H,213,254)(H,214,274)(H,215,279)(H,216,287)(H,217,269)(H,218,275)(H,219,291)(H,220,292)(H,221,294)(H,222,265)(H,223,276)(H,224,282)(H,225,285)(H,226,288)(H,227,270)(H,228,283)(H,229,284)(H,230,271)(H,231,280)(H,232,273)(H,233,272)(H,234,266)(H,235,281)(H,236,267)(H,237,286)(H,238,293)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,298,299)(H4,194,195,203)(H4,196,197,204)(H4,198,199,205)(H4,200,201,206)/t97-,98-,99-,100-,101+,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-,144+,150-,151-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by PDSP Ki Database




EMBO J 14: 2806-15 (1995)


BindingDB Entry DOI: 10.7270/Q2BK19VW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50153621
PNG
((S)-1-[3-(3,4-Dichloro-phenyl)-8-aza-bicyclo[3.2.1...)
Show SMILES O[C@H](COc1cccc2[nH]ccc12)CN1C2CCC1C=C(C2)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H24Cl2N2O2/c25-21-7-4-15(12-22(21)26)16-10-17-5-6-18(11-16)28(17)13-19(29)14-30-24-3-1-2-23-20(24)8-9-27-23/h1-4,7-10,12,17-19,27,29H,5-6,11,13-14H2/t17?,18?,19-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro binding affinity for serotonin transporter


Bioorg Med Chem Lett 14: 5281-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.030
BindingDB Entry DOI: 10.7270/Q2F76C1B
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50150103
PNG
(CHEMBL338520 | [2-(6-Chloro-1H-benzoimidazol-4-ylo...)
Show SMILES Fc1ccc2[nH]cc(CCCNCCOc3cc(Cl)cc4[nH]cnc34)c2c1
Show InChI InChI=1S/C20H20ClFN4O/c21-14-8-18-20(26-12-25-18)19(9-14)27-7-6-23-5-1-2-13-11-24-17-4-3-15(22)10-16(13)17/h3-4,8-12,23-24H,1-2,5-7H2,(H,25,26)
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0.390n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]-paroxetine


J Med Chem 47: 3823-42 (2004)


Article DOI: 10.1021/jm0304010
BindingDB Entry DOI: 10.7270/Q2S46RDW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50150096
PNG
(CHEMBL330827 | [2-(1H-Benzoimidazol-4-yloxy)-ethyl...)
Show SMILES Fc1ccc2[nH]cc(CCCNCCOc3cccc4nc[nH]c34)c2c1
Show InChI InChI=1S/C20H21FN4O/c21-15-6-7-17-16(11-15)14(12-23-17)3-2-8-22-9-10-26-19-5-1-4-18-20(19)25-13-24-18/h1,4-7,11-13,22-23H,2-3,8-10H2,(H,24,25)
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0.390n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]-paroxetine


J Med Chem 47: 3823-42 (2004)


Article DOI: 10.1021/jm0304010
BindingDB Entry DOI: 10.7270/Q2S46RDW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50191625
PNG
(CHEMBL208605 | rac-3-{ethyl[4-(5-fluoro-1H-indol-3...)
Show SMILES CCN(CCCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
Show InChI InChI=1S/C24H27F2N3O2/c1-2-29(10-4-3-5-15-13-28-22-9-6-16(25)11-19(15)22)17-12-20-18(24(27)30)7-8-21(26)23(20)31-14-17/h6-9,11,13,17,28H,2-5,10,12,14H2,1H3,(H2,27,30)
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0.400n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes


J Med Chem 49: 4785-9 (2006)


Article DOI: 10.1021/jm060218h
BindingDB Entry DOI: 10.7270/Q261114D
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50153630
PNG
(5-[2-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-...)
Show SMILES C(CN1C2CCC1C=C(C2)c1ccc2ccccc2c1)Oc1cccc2ncccc12
Show InChI InChI=1S/C28H26N2O/c1-2-6-21-17-22(11-10-20(21)5-1)23-18-24-12-13-25(19-23)30(24)15-16-31-28-9-3-8-27-26(28)7-4-14-29-27/h1-11,14,17-18,24-25H,12-13,15-16,19H2
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0.400n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro binding affinity for serotonin transporter


Bioorg Med Chem Lett 14: 5281-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.030
BindingDB Entry DOI: 10.7270/Q2F76C1B
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM34145
PNG
(pyrrolidinylindole, (R)-5b)
Show SMILES CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(cc3)C(F)(F)F)cc12
Show InChI InChI=1S/C21H22F3N3O2S/c1-27-10-2-3-17(27)11-14-13-25-20-9-6-16(12-19(14)20)26-30(28,29)18-7-4-15(5-8-18)21(22,23)24/h4-9,12-13,17,25-26H,2-3,10-11H2,1H3/t17-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells


J Med Chem 48: 353-6 (2005)


Article DOI: 10.1021/jm049243i
BindingDB Entry DOI: 10.7270/Q27W6D00
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50159187
PNG
(3-Chloro-N-[3-((R)-1-methyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CN1CCCC1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc12
Show InChI InChI=1S/C20H22ClN3O2S/c1-24-9-3-5-17(24)10-14-13-22-20-8-7-16(12-19(14)20)23-27(25,26)18-6-2-4-15(21)11-18/h2,4,6-8,11-13,17,22-23H,3,5,9-10H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells


J Med Chem 48: 353-6 (2005)


Article DOI: 10.1021/jm049243i
BindingDB Entry DOI: 10.7270/Q27W6D00
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50158032
PNG
(1-(2-Chloro-benzenesulfonyl)-3-(1,2,3,6-tetrahydro...)
Show SMILES Clc1ccccc1S(=O)(=O)n1cc(C2=CCNCC2)c2ccccc12
Show InChI InChI=1S/C19H17ClN2O2S/c20-17-6-2-4-8-19(17)25(23,24)22-13-16(14-9-11-21-12-10-14)15-5-1-3-7-18(15)22/h1-9,13,21H,10-12H2
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0.400n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]-LSD


Bioorg Med Chem Lett 15: 379-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.064
BindingDB Entry DOI: 10.7270/Q20G3JNQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50150105
PNG
(CHEMBL124069 | [2-(6-Fluoro-chroman-8-yloxy)-ethyl...)
Show SMILES Fc1cc2CCCOc2c(OCCNCCCc2c[nH]c3ccc(F)cc23)c1
Show InChI InChI=1S/C22H24F2N2O2/c23-17-5-6-20-19(12-17)16(14-26-20)3-1-7-25-8-10-27-21-13-18(24)11-15-4-2-9-28-22(15)21/h5-6,11-14,25-26H,1-4,7-10H2
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0.470n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]-paroxetine


J Med Chem 47: 3823-42 (2004)


Article DOI: 10.1021/jm0304010
BindingDB Entry DOI: 10.7270/Q2S46RDW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50150082
PNG
(CHEMBL126484 | [3-(5-Fluoro-1H-indol-3-yl)-propyl]...)
Show SMILES COc1ccccc1OCCNCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C20H23FN2O2/c1-24-19-6-2-3-7-20(19)25-12-11-22-10-4-5-15-14-23-18-9-8-16(21)13-17(15)18/h2-3,6-9,13-14,22-23H,4-5,10-12H2,1H3
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0.480n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]-paroxetine


J Med Chem 47: 3823-42 (2004)


Article DOI: 10.1021/jm0304010
BindingDB Entry DOI: 10.7270/Q2S46RDW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50150099
PNG
(CHEMBL339490 | [2-(7-Fluoro-2,3-dihydro-benzo[1,4]...)
Show SMILES Fc1ccc2[nH]cc(CCCNCCOc3cc(F)cc4OCCOc34)c2c1
Show InChI InChI=1S/C21H22F2N2O3/c22-15-3-4-18-17(10-15)14(13-25-18)2-1-5-24-6-7-26-19-11-16(23)12-20-21(19)28-9-8-27-20/h3-4,10-13,24-25H,1-2,5-9H2
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0.490n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]-paroxetine


J Med Chem 47: 3823-42 (2004)


Article DOI: 10.1021/jm0304010
BindingDB Entry DOI: 10.7270/Q2S46RDW
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM28574
PNG
(1-sulfonylindazole, 6c | 3-amino-N-[1-(naphthalene...)
Show SMILES NCCC(=O)Nc1ccc2cnn(c2c1)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C20H18N4O3S/c21-11-10-20(25)23-16-9-8-15-13-22-24(18(15)12-16)28(26,27)19-7-3-5-14-4-1-2-6-17(14)19/h1-9,12-13H,10-11,21H2,(H,23,25)
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0.5 -52.6n/an/an/an/an/a7.422



Wyeth Research



Assay Description
Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...


Bioorg Med Chem Lett 19: 2413-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.071
BindingDB Entry DOI: 10.7270/Q28K77CF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50153627
PNG
(8-[2-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-...)
Show SMILES C(CN1C2CCC1C=C(C2)c1ccc2ccccc2c1)Oc1cccc2cccnc12
Show InChI InChI=1S/C28H26N2O/c1-2-6-22-17-23(11-10-20(22)5-1)24-18-25-12-13-26(19-24)30(25)15-16-31-27-9-3-7-21-8-4-14-29-28(21)27/h1-11,14,17-18,25-26H,12-13,15-16,19H2
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0.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro binding affinity for serotonin transporter


Bioorg Med Chem Lett 14: 5281-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.030
BindingDB Entry DOI: 10.7270/Q2F76C1B
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50153619
PNG
(4-{2-[3-(3,4-Dichloro-phenyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES Clc1ccc(cc1Cl)C1=CC2CCC(C1)N2CCOc1cccc2[nH]ccc12
Show InChI InChI=1S/C23H22Cl2N2O/c24-20-7-4-15(14-21(20)25)16-12-17-5-6-18(13-16)27(17)10-11-28-23-3-1-2-22-19(23)8-9-26-22/h1-4,7-9,12,14,17-18,26H,5-6,10-11,13H2
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0.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro binding affinity for serotonin transporter


Bioorg Med Chem Lett 14: 5281-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.030
BindingDB Entry DOI: 10.7270/Q2F76C1B
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50308167
PNG
((3R)-N,N-Dimethyl-1-[3-(1-naphthylsulfonyl)-1H-ind...)
Show SMILES CN(C)[C@@H]1CCN(C1)c1ccc2[nH]nc(c2c1)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C23H24N4O2S/c1-26(2)18-12-13-27(15-18)17-10-11-21-20(14-17)23(25-24-21)30(28,29)22-9-5-7-16-6-3-4-8-19(16)22/h3-11,14,18H,12-13,15H2,1-2H3,(H,24,25)/t18-/m1/s1
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0.510n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting


J Med Chem 53: 2521-7 (2010)


Article DOI: 10.1021/jm901674f
BindingDB Entry DOI: 10.7270/Q22B8Z43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
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](CCSC)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(N)=O
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,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-,148-,149-,150-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by PDSP Ki Database




EMBO J 14: 2806-15 (1995)


BindingDB Entry DOI: 10.7270/Q2BK19VW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50153625
PNG
((S)-1-(1H-Indol-4-yloxy)-3-(3-naphthalen-2-yl-8-az...)
Show SMILES O[C@H](COc1cccc2[nH]ccc12)CN1C2CCC1C=C(C2)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H28N2O2/c31-25(18-32-28-7-3-6-27-26(28)12-13-29-27)17-30-23-10-11-24(30)16-22(15-23)21-9-8-19-4-1-2-5-20(19)14-21/h1-9,12-15,23-25,29,31H,10-11,16-18H2/t23?,24?,25-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro binding affinity for serotonin transporter


Bioorg Med Chem Lett 14: 5281-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.030
BindingDB Entry DOI: 10.7270/Q2F76C1B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50150107
PNG
(CHEMBL340705 | [3-(1H-Indol-3-yl)-propyl]-[2-(quin...)
Show SMILES C(CNCCOc1cccc2cccnc12)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C22H23N3O/c1-2-10-20-19(9-1)18(16-25-20)8-4-12-23-14-15-26-21-11-3-6-17-7-5-13-24-22(17)21/h1-3,5-7,9-11,13,16,23,25H,4,8,12,14-15H2
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0.540n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]-8-OH-DPAT radioligand


J Med Chem 47: 3823-42 (2004)


Article DOI: 10.1021/jm0304010
BindingDB Entry DOI: 10.7270/Q2S46RDW
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50334734
PNG
(3-(Naphthalen-2-ylsulfonyl)-N-(piperidin-4-yl)-1H-...)
Show SMILES O=S(=O)(c1n[nH]c2ccc(NC3CCNCC3)cc12)c1ccc2ccccc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-29(28,19-7-5-15-3-1-2-4-16(15)13-19)22-20-14-18(6-8-21(20)25-26-22)24-17-9-11-23-12-10-17/h1-8,13-14,17,23-24H,9-12H2,(H,25,26)
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0.600n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells


Bioorg Med Chem 19: 650-62 (2011)


Article DOI: 10.1016/j.bmc.2010.10.033
BindingDB Entry DOI: 10.7270/Q29S1R9V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50102023
PNG
(3-[4-(5-Methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-c...)
Show SMILES COc1cccc2CN(CCc12)[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C25H27N3O/c1-29-25-4-2-3-19-16-28(12-11-21(19)25)20-8-6-18(7-9-20)23-15-27-24-10-5-17(14-26)13-22(23)24/h2-5,10,13,15,18,20,27H,6-9,11-12,16H2,1H3/t18-,20+
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0.610n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes


Bioorg Med Chem Lett 11: 1885-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00334-1
BindingDB Entry DOI: 10.7270/Q2GM86K9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50153633
PNG
(4-{3-[3-(3,4-Dichloro-phenyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES Clc1ccc(cc1Cl)C1=CC2CCC(C1)N2CCCOc1cccc2[nH]ccc12
Show InChI InChI=1S/C24H24Cl2N2O/c25-21-8-5-16(15-22(21)26)17-13-18-6-7-19(14-17)28(18)11-2-12-29-24-4-1-3-23-20(24)9-10-27-23/h1,3-5,8-10,13,15,18-19,27H,2,6-7,11-12,14H2
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0.650n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro binding affinity for serotonin transporter


Bioorg Med Chem Lett 14: 5281-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.030
BindingDB Entry DOI: 10.7270/Q2F76C1B
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50153632
PNG
(1H-4-indolyl 3-[3-(1H-3-indolyl)-8-azabicyclo[3.2....)
Show SMILES C(COc1cccc2[nH]ccc12)CN1C2CCC1C=C(C2)c1c[nH]c2ccccc12
Show InChI InChI=1S/C26H27N3O/c1-2-6-24-21(5-1)23(17-28-24)18-15-19-9-10-20(16-18)29(19)13-4-14-30-26-8-3-7-25-22(26)11-12-27-25/h1-3,5-8,11-12,15,17,19-20,27-28H,4,9-10,13-14,16H2
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0.650n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro binding affinity for serotonin transporter


Bioorg Med Chem Lett 14: 5281-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.030
BindingDB Entry DOI: 10.7270/Q2F76C1B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50274186
PNG
((+)-3-{Cyclobutyl[3-(5-fluoro-1H-indol-3-yl)propyl...)
Show SMILES NC(=O)c1cccc2OCC(Cc12)N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1
Show InChI InChI=1S/C25H28FN3O2/c26-17-9-10-23-21(12-17)16(14-28-23)4-3-11-29(18-5-1-6-18)19-13-22-20(25(27)30)7-2-8-24(22)31-15-19/h2,7-10,12,14,18-19,28H,1,3-6,11,13,15H2,(H2,27,30)
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0.660n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells


J Med Chem 51: 6980-7004 (2008)


Article DOI: 10.1021/jm8007097
BindingDB Entry DOI: 10.7270/Q2TT4RWM
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM82280
PNG
(PYY3-36, human)
Show SMILES CCC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)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/C179H278N52O56/c1-17-91(12)141(184)170(279)212-114(27-18-19-61-180)174(283)230-67-25-33-129(230)168(277)209-111(53-58-137(245)246)146(255)202-94(15)173(282)229-66-24-32-128(229)167(276)198-82-134(242)203-109(52-57-136(243)244)151(260)223-125(80-140(251)252)156(265)201-93(14)145(254)226-135(84-233)287(286)231-68-26-34-130(231)169(278)210-113(55-60-139(249)250)153(262)208-112(54-59-138(247)248)154(263)213-116(70-87(4)5)158(267)221-123(78-132(182)240)163(272)206-105(28-20-62-194-176(185)186)148(257)217-120(74-97-37-45-102(236)46-38-97)161(270)218-119(73-96-35-43-101(235)44-36-96)155(264)200-92(13)144(253)225-127(83-232)166(275)216-115(69-86(2)3)157(266)205-106(29-21-63-195-177(187)188)149(258)220-122(77-100-81-193-85-199-100)162(271)219-121(75-98-39-47-103(237)48-40-98)160(269)214-117(71-88(6)7)159(268)222-124(79-133(183)241)164(273)215-118(72-89(8)9)165(274)227-142(90(10)11)171(280)228-143(95(16)234)172(281)211-108(31-23-65-197-179(191)192)147(256)207-110(51-56-131(181)239)152(261)204-107(30-22-64-196-178(189)190)150(259)224-126(175(284)285)76-99-41-49-104(238)50-42-99/h35-50,81,85-95,105-130,135,141-143,232-238H,17-34,51-80,82-84,180,184H2,1-16H3,(H2,181,239)(H2,182,240)(H2,183,241)(H,193,199)(H,198,276)(H,200,264)(H,201,265)(H,202,255)(H,203,242)(H,204,261)(H,205,266)(H,206,272)(H,207,256)(H,208,262)(H,209,277)(H,210,278)(H,211,281)(H,212,279)(H,213,263)(H,214,269)(H,215,273)(H,216,275)(H,217,257)(H,218,270)(H,219,271)(H,220,258)(H,221,267)(H,222,268)(H,223,260)(H,224,259)(H,225,253)(H,226,254)(H,227,274)(H,228,280)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,284,285)(H4,185,186,194)(H4,187,188,195)(H4,189,190,196)(H4,191,192,197)/t91?,92-,93-,94-,95+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,135+,141-,142-,143-/m0/s1
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0.680n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by PDSP Ki Database




EMBO J 14: 2806-15 (1995)


BindingDB Entry DOI: 10.7270/Q2BK19VW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50150096
PNG
(CHEMBL330827 | [2-(1H-Benzoimidazol-4-yloxy)-ethyl...)
Show SMILES Fc1ccc2[nH]cc(CCCNCCOc3cccc4nc[nH]c34)c2c1
Show InChI InChI=1S/C20H21FN4O/c21-15-6-7-17-16(11-15)14(12-23-17)3-2-8-22-9-10-26-19-5-1-4-18-20(19)25-13-24-18/h1,4-7,11-13,22-23H,2-3,8-10H2,(H,24,25)
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0.690n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]-8-OH-DPAT radioligand


J Med Chem 47: 3823-42 (2004)


Article DOI: 10.1021/jm0304010
BindingDB Entry DOI: 10.7270/Q2S46RDW
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50334731
PNG
(CHEMBL1642851 | [3-(Naphthalen-1-sulfonyl)-1H-inda...)
Show SMILES O=S(=O)(c1n[nH]c2ccc(NC3CCNCC3)cc12)c1cccc2ccccc12
Show InChI InChI=1S/C22H22N4O2S/c27-29(28,21-7-3-5-15-4-1-2-6-18(15)21)22-19-14-17(8-9-20(19)25-26-22)24-16-10-12-23-13-11-16/h1-9,14,16,23-24H,10-13H2,(H,25,26)
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0.700n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells


Bioorg Med Chem 19: 650-62 (2011)


Article DOI: 10.1016/j.bmc.2010.10.033
BindingDB Entry DOI: 10.7270/Q29S1R9V
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50217922
PNG
(3-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfon...)
Show SMILES CCN1CCCC(C1)n1cc(c2cccnc12)S(=O)(=O)C1N2C=CSC2N=C1Cl
Show InChI InChI=1S/C19H22ClN5O2S2/c1-2-23-8-4-5-13(11-23)25-12-15(14-6-3-7-21-17(14)25)29(26,27)18-16(20)22-19-24(18)9-10-28-19/h3,6-7,9-10,12-13,18-19H,2,4-5,8,11H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells


Bioorg Med Chem 15: 6208-26 (2007)


Article DOI: 10.1016/j.bmc.2007.06.024
BindingDB Entry DOI: 10.7270/Q2HT2P2G
More data for this
Ligand-Target Pair
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