Compile Data Set for Download or QSAR

Found 152 hits with Last Name = 'toh' and Initial = 'h'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Endothelin receptor type B (Sus scrofa)	BDBM50000558 (CHEMBL437472 | ET-1 | Endothelin -1 | Endothelin 1...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64+,66-,67-,68-,69+,70-,71-,72+,73-,74+,75-,76-,77+,78-,79+,80-,81-,82+,86-,87-,88-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Sus scrofa)	BDBM50000558 (CHEMBL437472 | ET-1 | Endothelin -1 | Endothelin 1...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64+,66-,67-,68-,69+,70-,71-,72+,73-,74+,75-,76-,77+,78-,79+,80-,81-,82+,86-,87-,88-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Endothelin receptor type B (Sus scrofa)	BDBM50287890 (CHEMBL427778 | Suc-Glu-Ala-Val-Tyr-Phe-Ala-His-Leu...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)CCC(O)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C77H105N15O21/c1-11-41(7)64(75(110)89-58(77(112)113)33-47-36-79-51-21-17-16-20-50(47)51)92-76(111)65(42(8)12-2)91-73(108)57(35-62(99)100)87-70(105)53(30-39(3)4)85-72(107)56(34-48-37-78-38-80-48)84-66(101)43(9)82-69(104)54(31-45-18-14-13-15-19-45)86-71(106)55(32-46-22-24-49(93)25-23-46)88-74(109)63(40(5)6)90-67(102)44(10)81-68(103)52(26-28-60(95)96)83-59(94)27-29-61(97)98/h13-25,36-44,52-58,63-65,79,93H,11-12,26-35H2,1-10H3,(H,78,80)(H,81,103)(H,82,104)(H,83,94)(H,84,101)(H,85,107)(H,86,106)(H,87,105)(H,88,109)(H,89,110)(H,90,102)(H,91,108)(H,92,111)(H,95,96)(H,97,98)(H,99,100)(H,112,113)/t41-,42-,43-,44-,52-,53-,54-,55-,56-,57-,58-,63-,64-,65-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.0770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Endothelin receptor type B (Sus scrofa)	BDBM50287885 (CHEMBL405377 | Suc-Glu-Ala-Val-Tyr-Phe-Ala-His-Leu...) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)CCC(O)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C75H103N15O19/c1-11-41(7)63(74(107)90-64(42(8)12-2)73(106)87-57(75(108)109)33-47-35-77-51-21-17-16-20-50(47)51)88-59(93)37-78-67(100)53(30-39(3)4)84-71(104)56(34-48-36-76-38-79-48)83-65(98)43(9)81-69(102)54(31-45-18-14-13-15-19-45)85-70(103)55(32-46-22-24-49(91)25-23-46)86-72(105)62(40(5)6)89-66(99)44(10)80-68(101)52(26-28-60(94)95)82-58(92)27-29-61(96)97/h13-25,35-36,38-44,52-57,62-64,77,91H,11-12,26-34,37H2,1-10H3,(H,76,79)(H,78,100)(H,80,101)(H,81,102)(H,82,92)(H,83,98)(H,84,104)(H,85,103)(H,86,105)(H,87,106)(H,88,93)(H,89,99)(H,90,107)(H,94,95)(H,96,97)(H,108,109)/t41-,42-,43-,44-,52-,53-,54-,55-,56-,57-,62-,63-,64-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263407 (CHEMBL4090599) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(Cc1ccccn1)C[C@@H]2COC |r,TLB:31:30:7:2.3.4,20:19:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C22H25Cl2N3O4S/c1-31-14-15-12-26(13-18-5-2-3-8-25-18)22(28)21-7-4-6-20(15)27(21)32(29,30)19-10-16(23)9-17(24)11-19/h2-3,5,8-11,15,20-21H,4,6-7,12-14H2,1H3/t15-,20-,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Endothelin receptor type B (Sus scrofa)	BDBM50287883 (CHEMBL412003 | Suc-Glu-Ala-Gly-Tyr-Phe-Ala-His-Leu...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C74H99N15O21/c1-9-39(5)62(72(107)87-56(74(109)110)31-45-34-76-49-19-15-14-18-48(45)49)89-73(108)63(40(6)10-2)88-71(106)55(33-61(97)98)86-68(103)51(28-38(3)4)84-70(105)54(32-46-35-75-37-78-46)83-65(100)42(8)80-67(102)53(29-43-16-12-11-13-17-43)85-69(104)52(30-44-20-22-47(90)23-21-44)82-58(92)36-77-64(99)41(7)79-66(101)50(24-26-59(93)94)81-57(91)25-27-60(95)96/h11-23,34-35,37-42,50-56,62-63,76,90H,9-10,24-33,36H2,1-8H3,(H,75,78)(H,77,99)(H,79,101)(H,80,102)(H,81,91)(H,82,92)(H,83,100)(H,84,105)(H,85,104)(H,86,103)(H,87,107)(H,88,106)(H,89,108)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/t39-,40-,41-,42+,50-,51-,52-,53-,54-,55-,56-,62-,63-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Endothelin receptor type B (Sus scrofa)	BDBM50287882 (CHEMBL412065 | Suc-Glu-Ala-Val-Tyr-Phe-Ala-Gly-Leu...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)CCC(O)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C73H101N13O21/c1-11-39(7)61(71(104)83-54(73(106)107)33-45-35-74-48-21-17-16-20-47(45)48)86-72(105)62(40(8)12-2)85-69(102)53(34-59(94)95)81-67(100)50(30-37(3)4)79-56(89)36-75-63(96)41(9)76-66(99)51(31-43-18-14-13-15-19-43)80-68(101)52(32-44-22-24-46(87)25-23-44)82-70(103)60(38(5)6)84-64(97)42(10)77-65(98)49(26-28-57(90)91)78-55(88)27-29-58(92)93/h13-25,35,37-42,49-54,60-62,74,87H,11-12,26-34,36H2,1-10H3,(H,75,96)(H,76,99)(H,77,98)(H,78,88)(H,79,89)(H,80,101)(H,81,100)(H,82,103)(H,83,104)(H,84,97)(H,85,102)(H,86,105)(H,90,91)(H,92,93)(H,94,95)(H,106,107)/t39-,40-,41-,42-,49-,50-,51-,52-,53-,54-,60-,61-,62-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Endothelin receptor type B (Sus scrofa)	BDBM50071433 ((S)-2-{(R)-3-Biphenyl-4-yl-2-[(3,5-dimethyl-benzoy...) Show SMILES CN([C@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)c1cc(C)cc(C)c1 Show InChI InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1B (Homo sapiens (Human))	BDBM50263407 (CHEMBL4090599) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(Cc1ccccn1)C[C@@H]2COC |r,TLB:31:30:7:2.3.4,20:19:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C22H25Cl2N3O4S/c1-31-14-15-12-26(13-18-5-2-3-8-25-18)22(28)21-7-4-6-20(15)27(21)32(29,30)19-10-16(23)9-17(24)11-19/h2-3,5,8-11,15,20-21H,4,6-7,12-14H2,1H3/t15-,20-,21+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50190686 ((R)-3'-(2,3-dimethylbenzo[b]thiophen-5-yl)spiro[1-...) Show SMILES Cc1oc2ccc(cc2c1C)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:13.24,TLB:12:13:17.16:19.20,THB:21:13:17.16:19.20,(27.52,-20.9,;26.53,-19.72,;25,-19.82,;24.43,-18.39,;22.98,-17.87,;22.71,-16.35,;23.89,-15.35,;25.34,-15.88,;25.6,-17.4,;26.9,-18.22,;28.33,-17.65,;23.82,-13.81,;22.53,-12.96,;22.94,-11.47,;22.66,-10.07,;21.3,-9.46,;19.83,-10.11,;20.03,-11.49,;21.57,-10.83,;21.82,-8.93,;21.38,-7.82,;24.48,-11.4,;25.02,-12.84,;26.52,-13.24,)| Show InChI InChI=1S/C19H22N2O3/c1-12-13(2)23-17-4-3-15(9-16(12)17)21-11-19(24-18(21)22)10-20-7-5-14(19)6-8-20/h3-4,9,14H,5-8,10-11H2,1-2H3/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane				J Med Chem 49: 4374-83 (2006) Article DOI: 10.1021/jm060249c BindingDB Entry DOI: 10.7270/Q2BR8T08
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50190696 ((2S)-3'-(5-bromothien-2-yl)-2'H-spiro[4-azabicyclo...) Show SMILES Brc1ccc(s1)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:8.18,TLB:7:8:12.11:14.15,THB:16:8:12.11:14.15,(5.67,-5.62,;4.7,-4.42,;3.16,-4.5,;2.61,-3.06,;3.81,-2.09,;5.1,-2.93,;3.74,-.55,;2.45,.29,;2.85,1.77,;2.57,3.17,;1.22,3.79,;-.25,3.14,;-.05,1.76,;1.49,2.42,;1.74,4.32,;1.29,5.43,;4.39,1.85,;4.93,.41,;6.42,.01,)| Show InChI InChI=1S/C13H15BrN2O2S/c14-10-1-2-11(19-10)16-8-13(18-12(16)17)7-15-5-3-9(13)4-6-15/h1-2,9H,3-8H2/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane				J Med Chem 49: 4374-83 (2006) Article DOI: 10.1021/jm060249c BindingDB Entry DOI: 10.7270/Q2BR8T08
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50164606 ((2R)-3'-(5-bromothien-2-yl)-2'H-spiro[4-azabicyclo...) Show SMILES Brc1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:8.18,(9.64,1.56,;8.17,1.11,;7.65,-.34,;6.1,-.29,;5.67,1.18,;6.94,2.06,;4.22,1.7,;2.95,.82,;1.71,1.77,;1.71,.23,;.38,-.55,;-.94,.23,;-.94,1.77,;.38,2.54,;-.23,1.35,;.87,.72,;2.25,3.22,;3.79,3.17,;4.73,4.39,)| Show InChI InChI=1S/C13H15BrN2O2S/c14-10-1-2-11(19-10)16-8-13(18-12(16)17)7-15-5-3-9(13)4-6-15/h1-2,9H,3-8H2/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7				J Med Chem 48: 2678-86 (2005) Article DOI: 10.1021/jm049188d BindingDB Entry DOI: 10.7270/Q2M0466W
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50190677 ((R)-3'-(3-bromobenzo[b]thiophen-5-yl)spiro[1-azabi...) Show SMILES Brc1coc2ccc(cc12)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:12.23,TLB:11:12:16.15:18.19,THB:20:12:16.15:18.19,(18.37,-17.66,;16.95,-18.23,;16.58,-19.73,;15.04,-19.83,;14.48,-18.4,;13.03,-17.88,;12.76,-16.36,;13.94,-15.36,;15.38,-15.89,;15.65,-17.41,;13.87,-13.82,;12.58,-12.98,;12.99,-11.49,;12.71,-10.09,;11.36,-9.48,;9.89,-10.13,;10.08,-11.51,;11.62,-10.85,;11.87,-8.95,;11.43,-7.84,;14.52,-11.41,;15.07,-12.85,;16.56,-13.26,)| Show InChI InChI=1S/C17H17BrN2O3/c18-14-8-22-15-2-1-12(7-13(14)15)20-10-17(23-16(20)21)9-19-5-3-11(17)4-6-19/h1-2,7-8,11H,3-6,9-10H2/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane				J Med Chem 49: 4374-83 (2006) Article DOI: 10.1021/jm060249c BindingDB Entry DOI: 10.7270/Q2BR8T08
					More data for this Ligand-Target Pair
Endothelin receptor type B (Sus scrofa)	BDBM50287878 (CGP-49941 | CHEMBL305615 | N-{(R)-1-[2-(1H-Indol-3...) Show SMILES CN([C@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12)C(=O)c1cc(C)cc(C)c1 Show InChI InChI=1S/C29H31N3O2/c1-20-15-21(2)17-24(16-20)29(34)32(3)27(18-22-9-5-4-6-10-22)28(33)30-14-13-23-19-31-26-12-8-7-11-25(23)26/h4-12,15-17,19,27,31H,13-14,18H2,1-3H3,(H,30,33)/t27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Endothelin receptor type B (Sus scrofa)	BDBM50287888 (CHEMBL407559 | Suc-Glu-Ala-Val-Tyr-Phe-Gly-His-Leu...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)CCC(O)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C76H103N15O21/c1-10-41(7)64(74(109)88-57(76(111)112)32-46-35-78-50-20-16-15-19-49(46)50)91-75(110)65(42(8)11-2)90-72(107)56(34-62(99)100)86-69(104)52(29-39(3)4)84-71(106)55(33-47-36-77-38-80-47)83-59(94)37-79-67(102)53(30-44-17-13-12-14-18-44)85-70(105)54(31-45-21-23-48(92)24-22-45)87-73(108)63(40(5)6)89-66(101)43(9)81-68(103)51(25-27-60(95)96)82-58(93)26-28-61(97)98/h12-24,35-36,38-43,51-57,63-65,78,92H,10-11,25-34,37H2,1-9H3,(H,77,80)(H,79,102)(H,81,103)(H,82,93)(H,83,94)(H,84,106)(H,85,105)(H,86,104)(H,87,108)(H,88,109)(H,89,101)(H,90,107)(H,91,110)(H,95,96)(H,97,98)(H,99,100)(H,111,112)/t41-,42-,43-,51-,52-,53-,54-,55-,56-,57-,63-,64-,65-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	5.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Endothelin receptor type B (Sus scrofa)	BDBM50287886 (CHEMBL405796 | Suc-Glu-Ala-Val-Tyr-Phe-Ala-His-Gly...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)CCC(O)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C73H97N15O21/c1-9-38(5)61(71(106)85-54(73(108)109)30-44-33-75-48-19-15-14-18-47(44)48)88-72(107)62(39(6)10-2)87-69(104)53(32-59(96)97)81-56(91)35-76-65(100)52(31-45-34-74-36-77-45)82-63(98)40(7)79-67(102)50(28-42-16-12-11-13-17-42)83-68(103)51(29-43-20-22-46(89)23-21-43)84-70(105)60(37(3)4)86-64(99)41(8)78-66(101)49(24-26-57(92)93)80-55(90)25-27-58(94)95/h11-23,33-34,36-41,49-54,60-62,75,89H,9-10,24-32,35H2,1-8H3,(H,74,77)(H,76,100)(H,78,101)(H,79,102)(H,80,90)(H,81,91)(H,82,98)(H,83,103)(H,84,105)(H,85,106)(H,86,99)(H,87,104)(H,88,107)(H,92,93)(H,94,95)(H,96,97)(H,108,109)/t38-,39-,40-,41-,49-,50-,51-,52-,53-,54-,60-,61-,62-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263435 (CHEMBL4075704) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(CC(N)=O)C[C@@H]2C=C |r,TLB:20:19:7:2.3.4,28:27:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C18H21Cl2N3O4S/c1-2-11-9-22(10-17(21)24)18(25)16-5-3-4-15(11)23(16)28(26,27)14-7-12(19)6-13(20)8-14/h2,6-8,11,15-16H,1,3-5,9-10H2,(H2,21,24)/t11-,15+,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263422 (CHEMBL4072643) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(CC(O)=O)C[C@@H]2C=C |r,TLB:20:19:7:2.3.4,28:27:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C18H20Cl2N2O5S/c1-2-11-9-21(10-17(23)24)18(25)16-5-3-4-15(11)22(16)28(26,27)14-7-12(19)6-13(20)8-14/h2,6-8,11,15-16H,1,3-5,9-10H2,(H,23,24)/t11-,15+,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263420 (CHEMBL4102121) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(CCNC)C[C@@H]2C=C |r,TLB:20:19:7:2.3.4,28:27:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C19H25Cl2N3O3S/c1-3-13-12-23(8-7-22-2)19(25)18-6-4-5-17(13)24(18)28(26,27)16-10-14(20)9-15(21)11-16/h3,9-11,13,17-18,22H,1,4-8,12H2,2H3/t13-,17+,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263421 (CHEMBL4101268) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(CCN(C)C)C[C@H]2C=C |r,TLB:20:19:7:2.3.4,29:28:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C20H27Cl2N3O3S/c1-4-14-13-24(9-8-23(2)3)20(26)19-7-5-6-18(14)25(19)29(27,28)17-11-15(21)10-16(22)12-17/h4,10-12,14,18-19H,1,5-9,13H2,2-3H3/t14-,18-,19+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263416 (CHEMBL4067970) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(CC(=O)OCC)C[C@@H]2C=C |r,TLB:20:19:7:2.3.4,30:29:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C20H24Cl2N2O5S/c1-3-13-11-23(12-19(25)29-4-2)20(26)18-7-5-6-17(13)24(18)30(27,28)16-9-14(21)8-15(22)10-16/h3,8-10,13,17-18H,1,4-7,11-12H2,2H3/t13-,17+,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263408 (CHEMBL4063858) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(CCOc1ccc(OC)c(OC)c1)C[C@@H]2C=C |r,TLB:37:36:7:2.3.4,20:19:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C26H30Cl2N2O6S/c1-4-17-16-29(10-11-36-20-8-9-24(34-2)25(15-20)35-3)26(31)23-7-5-6-22(17)30(23)37(32,33)21-13-18(27)12-19(28)14-21/h4,8-9,12-15,17,22-23H,1,5-7,10-11,16H2,2-3H3/t17-,22+,23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50164618 ((2R)-3'-(5-chlorothien-2-yl)-2'H-spiro[4-azabicycl...) Show SMILES Clc1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:8.18,(9.64,1.56,;8.17,1.11,;7.65,-.34,;6.1,-.29,;5.67,1.18,;6.94,2.06,;4.22,1.7,;2.95,.82,;1.71,1.77,;1.71,.23,;.38,-.55,;-.94,.23,;-.94,1.77,;.38,2.54,;-.23,1.35,;.87,.72,;2.25,3.22,;3.79,3.17,;4.73,4.39,)| Show InChI InChI=1S/C13H15ClN2O2S/c14-10-1-2-11(19-10)16-8-13(18-12(16)17)7-15-5-3-9(13)4-6-15/h1-2,9H,3-8H2/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7				J Med Chem 48: 2678-86 (2005) Article DOI: 10.1021/jm049188d BindingDB Entry DOI: 10.7270/Q2M0466W
					More data for this Ligand-Target Pair
Endothelin receptor type B (Sus scrofa)	BDBM50287887 (CHEMBL413604 | Suc-Glu-Ala-Val-Gly-Phe-Ala-His-Leu...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)CCC(O)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C70H99N15O20/c1-11-37(7)58(68(102)82-51(70(104)105)28-42-31-72-45-21-17-16-20-44(42)45)85-69(103)59(38(8)12-2)84-66(100)50(30-56(92)93)81-64(98)47(26-35(3)4)80-65(99)49(29-43-32-71-34-74-43)79-60(94)39(9)76-63(97)48(27-41-18-14-13-15-19-41)78-53(87)33-73-67(101)57(36(5)6)83-61(95)40(10)75-62(96)46(22-24-54(88)89)77-52(86)23-25-55(90)91/h13-21,31-32,34-40,46-51,57-59,72H,11-12,22-30,33H2,1-10H3,(H,71,74)(H,73,101)(H,75,96)(H,76,97)(H,77,86)(H,78,87)(H,79,94)(H,80,99)(H,81,98)(H,82,102)(H,83,95)(H,84,100)(H,85,103)(H,88,89)(H,90,91)(H,92,93)(H,104,105)/t37-,38-,39+,40-,46-,47-,48-,49-,50-,51-,57-,58-,59-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50164607 ((2R)-3'-(5-methylthien-2-yl)-2'H-spiro[4-azabicycl...) Show SMILES Cc1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:8.18,(11.79,1.56,;10.31,1.11,;9.78,-.33,;8.24,-.29,;7.82,1.18,;9.08,2.05,;6.38,1.7,;5.09,.82,;3.88,1.77,;3.88,.23,;2.55,-.54,;1.22,.23,;1.22,1.77,;2.55,2.54,;1.92,1.35,;3.03,.72,;4.41,3.21,;5.93,3.17,;6.89,4.38,)| Show InChI InChI=1S/C14H18N2O2S/c1-10-2-3-12(19-10)16-9-14(18-13(16)17)8-15-6-4-11(14)5-7-15/h2-3,11H,4-9H2,1H3/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7				J Med Chem 48: 2678-86 (2005) Article DOI: 10.1021/jm049188d BindingDB Entry DOI: 10.7270/Q2M0466W
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263417 (CHEMBL4068304) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(Cc1ncccc1F)C[C@@H]2C=C |r,TLB:20:19:7:2.3.4,32:31:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C22H22Cl2FN3O3S/c1-2-14-12-27(13-19-18(25)5-4-8-26-19)22(29)21-7-3-6-20(14)28(21)32(30,31)17-10-15(23)9-16(24)11-17/h2,4-5,8-11,14,20-21H,1,3,6-7,12-13H2/t14-,20+,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50149146 ((S)-3-(Benzo[b]thiophen-2-ylmethoxy)-1-aza-bicyclo...) Show SMILES C(O[C@@H]1CN2CCC1CC2)c1cc2ccccc2s1 |wD:2.1,(.52,2.64,;-.81,3.43,;-2.15,2.66,;-2.15,1.11,;-3.48,.34,;-3.04,1.54,;-4.11,2.26,;-3.48,3.43,;-4.81,2.66,;-4.81,1.11,;1.86,3.41,;3.26,2.78,;4.29,3.92,;5.83,3.9,;6.62,5.24,;5.85,6.59,;4.31,6.59,;3.53,5.26,;2.02,4.95,)| Show InChI InChI=1S/C16H19NOS/c1-2-4-16-13(3-1)9-14(19-16)11-18-15-10-17-7-5-12(15)6-8-17/h1-4,9,12,15H,5-8,10-11H2/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7				J Med Chem 48: 2678-86 (2005) Article DOI: 10.1021/jm049188d BindingDB Entry DOI: 10.7270/Q2M0466W
					More data for this Ligand-Target Pair
Endothelin receptor type B (Sus scrofa)	BDBM50287880 ((S)-3-(1H-Indol-3-yl)-2-[(2-phenyl-cyclopropanecar...) Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CC1c1ccccc1 Show InChI InChI=1S/C21H20N2O3/c24-20(17-11-16(17)13-6-2-1-3-7-13)23-19(21(25)26)10-14-12-22-18-9-5-4-8-15(14)18/h1-9,12,16-17,19,22H,10-11H2,(H,23,24)(H,25,26)/t16?,17?,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP4 (Homo sapiens (Human))	BDBM50263407 (CHEMBL4090599) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(Cc1ccccn1)C[C@@H]2COC |r,TLB:31:30:7:2.3.4,20:19:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C22H25Cl2N3O4S/c1-31-14-15-12-26(13-18-5-2-3-8-25-18)22(28)21-7-4-6-20(15)27(21)32(29,30)19-10-16(23)9-17(24)11-19/h2-3,5,8-11,15,20-21H,4,6-7,12-14H2,1H3/t15-,20-,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263424 (CHEMBL4077424) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(CCOC)C[C@@H]2C=C |r,TLB:20:19:7:2.3.4,28:27:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C19H24Cl2N2O4S/c1-3-13-12-22(7-8-27-2)19(24)18-6-4-5-17(13)23(18)28(25,26)16-10-14(20)9-15(21)11-16/h3,9-11,13,17-18H,1,4-8,12H2,2H3/t13-,17+,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50164611 ((2R)-3'-(5-ethylthien-2-yl)-2'H-spiro[4-azabicyclo...) Show SMILES CCc1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:9.19,(12.9,.48,;11.79,1.56,;10.31,1.11,;9.78,-.33,;8.24,-.29,;7.82,1.18,;9.08,2.05,;6.38,1.7,;5.09,.82,;3.88,1.77,;3.88,.23,;2.55,-.54,;1.22,.23,;1.22,1.77,;2.55,2.54,;1.92,1.35,;3.03,.72,;4.41,3.21,;5.93,3.17,;6.89,4.38,)| Show InChI InChI=1S/C15H20N2O2S/c1-2-12-3-4-13(20-12)17-10-15(19-14(17)18)9-16-7-5-11(15)6-8-16/h3-4,11H,2,5-10H2,1H3/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7				J Med Chem 48: 2678-86 (2005) Article DOI: 10.1021/jm049188d BindingDB Entry DOI: 10.7270/Q2M0466W
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263437 (CHEMBL4073944) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(CCOCC)C[C@@H]2C=C |r,TLB:20:19:7:2.3.4,29:28:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C20H26Cl2N2O4S/c1-3-14-13-23(8-9-28-4-2)20(25)19-7-5-6-18(14)24(19)29(26,27)17-11-15(21)10-16(22)12-17/h3,10-12,14,18-19H,1,4-9,13H2,2H3/t14-,18+,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5 (Homo sapiens (Human))	BDBM50263407 (CHEMBL4090599) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(Cc1ccccn1)C[C@@H]2COC |r,TLB:31:30:7:2.3.4,20:19:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C22H25Cl2N3O4S/c1-31-14-15-12-26(13-18-5-2-3-8-25-18)22(28)21-7-4-6-20(15)27(21)32(29,30)19-10-16(23)9-17(24)11-19/h2-3,5,8-11,15,20-21H,4,6-7,12-14H2,1H3/t15-,20-,21+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50164621 ((2R)-3'-(2-naphthyl)-2'H-spiro[4-azabicyclo[2.2.2]...) Show SMILES O=C1O[C@@]2(CN1c1ccc3ccccc3c1)CN1CCC2CC1 |wU:3.2,(2.22,3.45,;1.27,2.24,;-.27,2.28,;-.8,.83,;.43,-.12,;1.71,.76,;3.25,.79,;3.98,2.12,;5.53,2.14,;6.32,.81,;7.86,.83,;8.64,-.49,;7.89,-1.83,;6.34,-1.86,;5.56,-.52,;4.03,-.55,;-.8,-.71,;-2.13,-1.48,;-3.45,-.71,;-3.45,.83,;-2.13,1.61,;-2.75,.41,;-1.65,-.22,)| Show InChI InChI=1S/C19H20N2O2/c22-18-21(17-6-5-14-3-1-2-4-15(14)11-17)13-19(23-18)12-20-9-7-16(19)8-10-20/h1-6,11,16H,7-10,12-13H2/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7				J Med Chem 48: 2678-86 (2005) Article DOI: 10.1021/jm049188d BindingDB Entry DOI: 10.7270/Q2M0466W
					More data for this Ligand-Target Pair
Endothelin receptor type B (Sus scrofa)	BDBM50071431 ((S)-2-{(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]...) Show SMILES CN([C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)c1cc(C)cc(C)c1 Show InChI InChI=1S/C30H31N3O4/c1-19-13-20(2)15-22(14-19)29(35)33(3)27(16-21-9-5-4-6-10-21)28(34)32-26(30(36)37)17-23-18-31-25-12-8-7-11-24(23)25/h4-15,18,26-27,31H,16-17H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263409 (CHEMBL4086695) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(CC#C)C[C@@H]2C=C |r,TLB:20:19:7:2.3.4,27:26:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C19H20Cl2N2O3S/c1-3-8-22-12-13(4-2)17-6-5-7-18(19(22)24)23(17)27(25,26)16-10-14(20)9-15(21)11-16/h1,4,9-11,13,17-18H,2,5-8,12H2/t13-,17+,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263423 (CHEMBL4077610) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC[C@@H]2C=C |r,TLB:20:19:7:2.3.4,24:23:7:2.3.4| Show InChI InChI=1S/C16H18Cl2N2O3S/c1-2-10-9-19-16(21)15-5-3-4-14(10)20(15)24(22,23)13-7-11(17)6-12(18)8-13/h2,6-8,10,14-15H,1,3-5,9H2,(H,19,21)/t10-,14+,15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263394 (CHEMBL4069155) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(CCF)C[C@H]2C=C |r,TLB:27:26:7:3.2.4,20:19:7:3.2.4,THB:22:21:7:3.2.4| Show InChI InChI=1S/C18H21Cl2FN2O3S/c1-2-12-11-22(7-6-21)18(24)17-5-3-4-16(12)23(17)27(25,26)15-9-13(19)8-14(20)10-15/h2,8-10,12,16-17H,1,3-7,11H2/t12-,16-,17+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263436 (CHEMBL4075784) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(C)C[C@@H]2C=C |r,TLB:20:19:7:2.3.4,25:24:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C17H20Cl2N2O3S/c1-3-11-10-20(2)17(22)16-6-4-5-15(11)21(16)25(23,24)14-8-12(18)7-13(19)9-14/h3,7-9,11,15-16H,1,4-6,10H2,2H3/t11-,15+,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263439 (CHEMBL4076387) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(CC#N)C[C@@H]2C=C |r,TLB:20:19:7:2.3.4,27:26:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C18H19Cl2N3O3S/c1-2-12-11-22(7-6-21)18(24)17-5-3-4-16(12)23(17)27(25,26)15-9-13(19)8-14(20)10-15/h2,8-10,12,16-17H,1,3-5,7,11H2/t12-,16+,17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP2 (Homo sapiens)	BDBM50263407 (CHEMBL4090599) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(Cc1ccccn1)C[C@@H]2COC |r,TLB:31:30:7:2.3.4,20:19:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C22H25Cl2N3O4S/c1-31-14-15-12-26(13-18-5-2-3-8-25-18)22(28)21-7-4-6-20(15)27(21)32(29,30)19-10-16(23)9-17(24)11-19/h2-3,5,8-11,15,20-21H,4,6-7,12-14H2,1H3/t15-,20-,21+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50149147 (2-(1-Aza-bicyclo[2.2.2]oct-3-yl)-1-benzo[b]thiophe...) Show SMILES O=C(CC1CN2CCC1CC2)c1cc2ccccc2s1 |(-.02,-.61,;-.02,.93,;-1.35,1.7,;-2.68,.93,;-2.68,-.61,;-4.01,-1.36,;-5.34,-.61,;-5.34,.93,;-4.01,1.72,;-4.64,.55,;-3.59,-.17,;1.31,1.7,;2.75,1.14,;3.72,2.33,;5.26,2.4,;5.96,3.77,;5.12,5.08,;3.58,4.99,;2.88,3.63,;1.38,3.24,)| Show InChI InChI=1S/C17H19NOS/c19-15(9-14-11-18-7-5-12(14)6-8-18)17-10-13-3-1-2-4-16(13)20-17/h1-4,10,12,14H,5-9,11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7				J Med Chem 48: 2678-86 (2005) Article DOI: 10.1021/jm049188d BindingDB Entry DOI: 10.7270/Q2M0466W
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50164627 ((2R)-3'-(5-isopropylthien-2-yl)-2'H-spiro[4-azabic...) Show SMILES CC(C)c1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:10.20,(12.9,.48,;11.79,1.56,;12.14,3.05,;10.31,1.11,;9.78,-.33,;8.24,-.29,;7.82,1.18,;9.08,2.05,;6.38,1.7,;5.09,.82,;3.88,1.77,;3.88,.23,;2.55,-.54,;1.22,.23,;1.22,1.77,;2.55,2.54,;1.92,1.35,;3.03,.72,;4.41,3.21,;5.93,3.17,;6.89,4.38,)| Show InChI InChI=1S/C16H22N2O2S/c1-11(2)13-3-4-14(21-13)18-10-16(20-15(18)19)9-17-7-5-12(16)6-8-17/h3-4,11-12H,5-10H2,1-2H3/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7				J Med Chem 48: 2678-86 (2005) Article DOI: 10.1021/jm049188d BindingDB Entry DOI: 10.7270/Q2M0466W
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50164622 ((2R)-3'-(1-benzothien-2-yl)-2'H-spiro[4-azabicyclo...) Show SMILES O=C1O[C@@]2(CN1c1cc3ccccc3s1)CN1CCC2CC1 |wU:3.2,(3.96,6.36,;3,5.13,;1.47,5.16,;.94,3.71,;2.16,2.78,;3.45,3.67,;4.99,3.67,;5.91,2.43,;7.36,2.92,;8.69,2.17,;10.02,2.94,;10,4.49,;8.67,5.24,;7.36,4.46,;5.88,4.93,;.94,2.17,;-.39,1.4,;.09,2.66,;-1.02,3.3,;-.39,4.49,;-1.72,3.71,;-1.72,2.17,)| Show InChI InChI=1S/C17H18N2O2S/c20-16-19(15-9-12-3-1-2-4-14(12)22-15)11-17(21-16)10-18-7-5-13(17)6-8-18/h1-4,9,13H,5-8,10-11H2/t17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7				J Med Chem 48: 2678-86 (2005) Article DOI: 10.1021/jm049188d BindingDB Entry DOI: 10.7270/Q2M0466W
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50164612 ((2R)-3'-thien-2-yl-2'H-spiro[4-azabicyclo[2.2.2]oc...) Show SMILES O=C1O[C@@]2(CN1c1cccs1)CN1CCC2CC1 |wU:3.2,(.41,3.64,;-.55,2.43,;-2.08,2.46,;-2.61,1.01,;-1.4,.06,;-.11,.95,;1.43,.96,;1.9,-.5,;3.45,-.5,;3.93,.96,;2.68,1.87,;-2.61,-.54,;-3.95,-1.3,;-3.46,-.05,;-4.58,.6,;-3.95,1.79,;-5.28,1.01,;-5.28,-.54,)| Show InChI InChI=1S/C13H16N2O2S/c16-12-15(11-2-1-7-18-11)9-13(17-12)8-14-5-3-10(13)4-6-14/h1-2,7,10H,3-6,8-9H2/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7				J Med Chem 48: 2678-86 (2005) Article DOI: 10.1021/jm049188d BindingDB Entry DOI: 10.7270/Q2M0466W
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50164619 (5-[(2R)-2'-oxo-3'H-spiro[4-azabicyclo[2.2.2]octane...) Show SMILES O=C1O[C@@]2(CN1c1ccc(s1)C#N)CN1CCC2CC1 |wU:3.2,(4.73,4.39,;3.79,3.17,;2.25,3.22,;1.71,1.77,;2.95,.82,;4.22,1.7,;5.67,1.18,;6.1,-.29,;7.65,-.34,;8.17,1.11,;6.94,2.06,;9.64,1.54,;11.13,1.98,;1.71,.23,;.38,-.55,;-.94,.23,;-.94,1.77,;.38,2.54,;-.23,1.35,;.87,.72,)| Show InChI InChI=1S/C14H15N3O2S/c15-7-11-1-2-12(20-11)17-9-14(19-13(17)18)8-16-5-3-10(14)4-6-16/h1-2,10H,3-6,8-9H2/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7				J Med Chem 48: 2678-86 (2005) Article DOI: 10.1021/jm049188d BindingDB Entry DOI: 10.7270/Q2M0466W
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Sus scrofa)	BDBM50287885 (CHEMBL405377 | Suc-Glu-Ala-Val-Tyr-Phe-Ala-His-Leu...) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)CCC(O)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C75H103N15O19/c1-11-41(7)63(74(107)90-64(42(8)12-2)73(106)87-57(75(108)109)33-47-35-77-51-21-17-16-20-50(47)51)88-59(93)37-78-67(100)53(30-39(3)4)84-71(104)56(34-48-36-76-38-79-48)83-65(98)43(9)81-69(102)54(31-45-18-14-13-15-19-45)85-70(103)55(32-46-22-24-49(91)25-23-46)86-72(105)62(40(5)6)89-66(99)44(10)80-68(101)52(26-28-60(94)95)82-58(92)27-29-61(96)97/h13-25,35-36,38-44,52-57,62-64,77,91H,11-12,26-34,37H2,1-10H3,(H,76,79)(H,78,100)(H,80,101)(H,81,102)(H,82,92)(H,83,98)(H,84,104)(H,85,103)(H,86,105)(H,87,106)(H,88,93)(H,89,99)(H,90,107)(H,94,95)(H,96,97)(H,108,109)/t41-,42-,43-,44-,52-,53-,54-,55-,56-,57-,62-,63-,64-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	96	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263414 (CHEMBL4104603) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(CCCOC)C[C@@H]2C=C |r,TLB:20:19:7:2.3.4,29:28:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C20H26Cl2N2O4S/c1-3-14-13-23(8-5-9-28-2)20(25)19-7-4-6-18(14)24(19)29(26,27)17-11-15(21)10-16(22)12-17/h3,10-12,14,18-19H,1,4-9,13H2,2H3/t14-,18+,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	143	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50164628 ((2R)-3'-[5-(1-hydroxyethyl)thien-2-yl]-2'H-spiro[4...) Show SMILES CC(O)c1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:10.20,(10.76,.48,;9.64,1.56,;10.01,3.06,;8.17,1.11,;7.65,-.34,;6.1,-.29,;5.67,1.18,;6.94,2.06,;4.22,1.7,;2.95,.82,;1.71,1.77,;1.71,.23,;.38,-.55,;.87,.72,;-.23,1.35,;.38,2.54,;-.94,1.77,;-.94,.23,;2.25,3.22,;3.79,3.17,;4.73,4.39,)| Show InChI InChI=1S/C15H20N2O3S/c1-10(18)12-2-3-13(21-12)17-9-15(20-14(17)19)8-16-6-4-11(15)5-7-16/h2-3,10-11,18H,4-9H2,1H3/t10?,15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	145	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mitsubishi Pharma Corporation Curated by ChEMBL					Assay Description Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7				J Med Chem 48: 2678-86 (2005) Article DOI: 10.1021/jm049188d BindingDB Entry DOI: 10.7270/Q2M0466W
					More data for this Ligand-Target Pair
Endothelin receptor type B (Sus scrofa)	BDBM50287884 (CHEMBL411399 | Suc-Glu-Ala-Val-Tyr-Phe-Ala-His-Leu...) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)CCC(O)=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C73H97N15O21/c1-9-39(6)62(72(107)86-55(73(108)109)30-44-33-75-48-18-14-13-17-47(44)48)87-57(91)35-76-65(100)54(32-60(96)97)84-68(103)50(27-37(2)3)82-70(105)53(31-45-34-74-36-77-45)81-63(98)40(7)79-67(102)51(28-42-15-11-10-12-16-42)83-69(104)52(29-43-19-21-46(89)22-20-43)85-71(106)61(38(4)5)88-64(99)41(8)78-66(101)49(23-25-58(92)93)80-56(90)24-26-59(94)95/h10-22,33-34,36-41,49-55,61-62,75,89H,9,23-32,35H2,1-8H3,(H,74,77)(H,76,100)(H,78,101)(H,79,102)(H,80,90)(H,81,98)(H,82,105)(H,83,104)(H,84,103)(H,85,106)(H,86,107)(H,87,91)(H,88,99)(H,92,93)(H,94,95)(H,96,97)(H,108,109)/t39-,40-,41-,49-,50-,51-,52-,53-,54-,55-,61-,62-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated				Bioorg Med Chem Lett 6: 2323-2328 (1996) Article DOI: 10.1016/0960-894X(96)00421-0 BindingDB Entry DOI: 10.7270/Q21J9B8K
					More data for this Ligand-Target Pair

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