Compile Data Set for Download or QSAR

Found 1990 hits with Last Name = 'sze' and Initial = 'j'   

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
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM21147 ((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Curated by PDSP Ki Database									J Med Chem 40: 2706-25 (1997) Article DOI: 10.1021/jm970265x BindingDB Entry DOI: 10.7270/Q27M06F9
					More data for this Ligand-Target Pair
Bombesin receptor subtype-3 (Homo sapiens (Human))	BDBM50275902 (CHEMBL525577 | D-Phe-Gln-Trp-Ala-Val-b-Ala-His-Phe...) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O |r| Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34+,40-,42+,43+,44+,45+,46+,48+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Binding affinity to BRS-3 receptor (unknown origin)				Bioorg Med Chem Lett 18: 5451-5 (2008) Article DOI: 10.1016/j.bmcl.2008.09.033 BindingDB Entry DOI: 10.7270/Q2H9952R
					More data for this Ligand-Target Pair
Stromelysin-1 (Homo sapiens (Human))	BDBM50289127 ((2S,4R)-4-(3-Methyl-1-phenylcarbamoyl-butylcarbamo...) Show SMILES CCCc1ccc(CC[C@H](C[C@H](CCCCN2Cc3ccccc3C2=O)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1 Show InChI InChI=1S/C40H51N3O5/c1-4-12-29-18-20-30(21-19-29)22-23-31(37(44)42-36(25-28(2)3)38(45)41-34-15-6-5-7-16-34)26-32(40(47)48)13-10-11-24-43-27-33-14-8-9-17-35(33)39(43)46/h5-9,14-21,28,31-32,36H,4,10-13,22-27H2,1-3H3,(H,41,45)(H,42,44)(H,47,48)/t31-,32+,36+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of matrix metalloproteinase-3(MMP-3).				Bioorg Med Chem Lett 6: 803-806 (1996) Article DOI: 10.1016/0960-894X(96)00109-6 BindingDB Entry DOI: 10.7270/Q2HM58FH
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50354216 (CHEMBL1836004) Show SMILES Cc1nc2ccccc2n1-c1ccc(cc1)C(=O)N1CC[C@@H](C1)N1CCCC1 |r| Show InChI InChI=1S/C23H26N4O/c1-17-24-21-6-2-3-7-22(21)27(17)19-10-8-18(9-11-19)23(28)26-15-12-20(16-26)25-13-4-5-14-25/h2-3,6-11,20H,4-5,12-16H2,1H3/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells				Bioorg Med Chem Lett 21: 5957-60 (2011) Article DOI: 10.1016/j.bmcl.2011.07.061 BindingDB Entry DOI: 10.7270/Q2QN6753
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50146441 (3-Methyl-5-pyridin-2-yl-8-(thiophen-2-ylsulfanyl)-...) Show SMILES CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1 Show InChI InChI=1S/C20H17NOS2/c1-13-11-15-14(16-5-2-3-9-21-16)7-8-18(20(15)17(22)12-13)24-19-6-4-10-23-19/h2-10,13H,11-12H2,1H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits				Bioorg Med Chem Lett 14: 2871-5 (2004) Article DOI: 10.1016/j.bmcl.2004.03.054 BindingDB Entry DOI: 10.7270/Q2KW5GK5
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50364921 (CHEMBL1950329) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCCC2)N(C)S(=O)(=O)c2cccs2)nc1 Show InChI InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Montreal Curated by ChEMBL					Assay Description Binding affinity to human CB2 receptor				Bioorg Med Chem Lett 22: 1619-24 (2012) Article DOI: 10.1016/j.bmcl.2011.12.124 BindingDB Entry DOI: 10.7270/Q24J0FJX
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274186 ((+)-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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.660	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274782 (8-Fluoro-3-{[3-(5-fluoro-1H-indol-3-yl)propyl](pro...) Show SMILES CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(=O)NC)c2C1 Show InChI InChI=1S/C25H29F2N3O2/c1-3-10-30(11-4-5-16-14-29-23-9-6-17(26)12-20(16)23)18-13-21-19(25(31)28-2)7-8-22(27)24(21)32-15-18/h6-9,12,14,18,29H,3-5,10-11,13,15H2,1-2H3,(H,28,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274784 (3-{[3-(5-Fluoro-1H-indol-3-yl)propyl](propyl)amino...) Show SMILES CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2cccc(C(N)=O)c2C1 |r| Show InChI InChI=1S/C24H28FN3O2/c1-2-10-28(11-4-5-16-14-27-22-9-8-17(25)12-20(16)22)18-13-21-19(24(26)29)6-3-7-23(21)30-15-18/h3,6-9,12,14,18,27H,2,4-5,10-11,13,15H2,1H3,(H2,26,29)/t18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.930	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM86708 (CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...) Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1 Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Gastrin-releasing peptide receptor (Homo sapiens (Human))	BDBM50275902 (CHEMBL525577 | D-Phe-Gln-Trp-Ala-Val-b-Ala-His-Phe...) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O |r| Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34+,40-,42+,43+,44+,45+,46+,48+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.990	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Binding affinity to gastrin releasing peptide receptor (unknown origin)				Bioorg Med Chem Lett 18: 5451-5 (2008) Article DOI: 10.1016/j.bmcl.2008.09.033 BindingDB Entry DOI: 10.7270/Q2H9952R
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50146443 (3-Methyl-8-(1-methyl-1H-[1,2,4]triazol-3-ylmethyls...) Show SMILES CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1 Show InChI InChI=1S/C18H18N4OS2/c1-11-7-13-12(18-19-5-6-24-18)3-4-15(17(13)14(23)8-11)25-9-16-20-10-22(2)21-16/h3-6,10-11H,7-9H2,1-2H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits				Bioorg Med Chem Lett 14: 2871-5 (2004) Article DOI: 10.1016/j.bmcl.2004.03.054 BindingDB Entry DOI: 10.7270/Q2KW5GK5
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50146433 (8-Ethylsulfanyl-3-methyl-5-thiazol-2-yl-3,4-dihydr...) Show SMILES CCSc1ccc(-c2nccs2)c2CC(C)CC(=O)c12 Show InChI InChI=1S/C16H17NOS2/c1-3-19-14-5-4-11(16-17-6-7-20-16)12-8-10(2)9-13(18)15(12)14/h4-7,10H,3,8-9H2,1-2H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits				Bioorg Med Chem Lett 14: 2871-5 (2004) Article DOI: 10.1016/j.bmcl.2004.03.054 BindingDB Entry DOI: 10.7270/Q2KW5GK5
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50392835 (CHEMBL2151181) Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25| Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 by FRET assay				ACS Med Chem Lett 3: 897-902 (2012) Article DOI: 10.1021/ml3001165 BindingDB Entry DOI: 10.7270/Q23779SN
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50085044 ((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-...) Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1 Show InChI InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Curated by ChEMBL					Assay Description In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...				J Med Chem 41: 5020-36 (1999) Checked by Author Article DOI: 10.1021/jm9804127 BindingDB Entry DOI: 10.7270/Q20K2B28
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274487 (3-{Cyclobutyl[3-(5-methoxy-1H-indol-3-yl)propyl]am...) Show SMILES COc1ccc2[nH]cc(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c2c1 Show InChI InChI=1S/C26H30FN3O3/c1-32-19-7-10-24-21(13-19)16(14-29-24)4-3-11-30(17-5-2-6-17)18-12-22-20(26(28)31)8-9-23(27)25(22)33-15-18/h7-10,13-14,17-18,29H,2-6,11-12,15H2,1H3,(H2,28,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50191615 ((3R)-(-)-3-{Cyclobutyl[3-(5-fluoro-1H-indol-3-yl)p...) Show SMILES NC(=O)c1ccc(F)c2OC[C@@H](Cc12)N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1 |r| Show InChI InChI=1S/C25H27F2N3O2/c26-16-6-9-23-20(11-16)15(13-29-23)3-2-10-30(17-4-1-5-17)18-12-21-19(25(28)31)7-8-22(27)24(21)32-14-18/h6-9,11,13,17-18,29H,1-5,10,12,14H2,(H2,28,31)/t18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
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
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM21147 ((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	1.32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Curated by PDSP Ki Database									J Med Chem 40: 2706-25 (1997) Article DOI: 10.1021/jm970265x BindingDB Entry DOI: 10.7270/Q27M06F9
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274224 ((3R)-(-)-3-{Cyclobutyl[3-(5-fluoro-1H-indol-3-yl)p...) Show SMILES CNC(=O)c1ccc(F)c2OC[C@@H](Cc12)N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1 |r| Show InChI InChI=1S/C26H29F2N3O2/c1-29-26(32)20-8-9-23(28)25-22(20)13-19(15-33-25)31(18-5-2-6-18)11-3-4-16-14-30-24-10-7-17(27)12-21(16)24/h7-10,12,14,18-19,30H,2-6,11,13,15H2,1H3,(H,29,32)/t19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50164512 (CHEMBL3800286) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r| Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...				J Med Chem 59: 3231-48 (2016) Article DOI: 10.1021/acs.jmedchem.5b01995 BindingDB Entry DOI: 10.7270/Q2CR5W8V
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50191615 ((3R)-(-)-3-{Cyclobutyl[3-(5-fluoro-1H-indol-3-yl)p...) Show SMILES NC(=O)c1ccc(F)c2OC[C@@H](Cc12)N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1 |r| Show InChI InChI=1S/C25H27F2N3O2/c26-16-6-9-23-20(11-16)15(13-29-23)3-2-10-30(17-4-1-5-17)18-12-21-19(25(28)31)7-8-22(27)24(21)32-14-18/h6-9,11,13,17-18,29H,1-5,10,12,14H2,(H2,28,31)/t18-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane				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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50191619 ((3R)-(-)-8-Fluoro-3-{[3-(5-fluoro-1H-indol-3-yl)pr...) Show SMILES CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 |r| Show InChI InChI=1S/C24H27F2N3O2/c1-2-9-29(10-3-4-15-13-28-22-8-5-16(25)11-19(15)22)17-12-20-18(24(27)30)6-7-21(26)23(20)31-14-17/h5-8,11,13,17,28H,2-4,9-10,12,14H2,1H3,(H2,27,30)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50418564 (CHEMBL423026) Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1nc2ccccc2o1 Show InChI InChI=1S/C32H29N3O5/c1-35(32-34-27-13-7-8-14-29(27)40-32)19-20-39-24-17-15-22(16-18-24)21-28(31(37)38)33-26-12-6-5-11-25(26)30(36)23-9-3-2-4-10-23/h2-18,28,33H,19-21H2,1H3,(H,37,38)/t28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Curated by ChEMBL					Assay Description In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...				J Med Chem 41: 5020-36 (1999) Checked by Author Article DOI: 10.1021/jm9804127 BindingDB Entry DOI: 10.7270/Q20K2B28
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50354214 (CHEMBL1835992) Show SMILES CC(C)N1CC[C@H](C1)N(C)C(=O)c1ccc(Cn2c(C)nc3ccccc23)cc1 |r| Show InChI InChI=1S/C24H30N4O/c1-17(2)27-14-13-21(16-27)26(4)24(29)20-11-9-19(10-12-20)15-28-18(3)25-22-7-5-6-8-23(22)28/h5-12,17,21H,13-16H2,1-4H3/t21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells				Bioorg Med Chem Lett 21: 5957-60 (2011) Article DOI: 10.1016/j.bmcl.2011.07.061 BindingDB Entry DOI: 10.7270/Q2QN6753
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50392835 (CHEMBL2151181) Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25| Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 by FRET assay				ACS Med Chem Lett 3: 897-902 (2012) Article DOI: 10.1021/ml3001165 BindingDB Entry DOI: 10.7270/Q23779SN
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274528 ((+)-3-{Cyclobutyl[3-(5,7-difluoro-1H-indol-3-yl)pr...) Show SMILES NC(=O)c1ccc(F)c2OCC(Cc12)N(CCCc1c[nH]c2c(F)cc(F)cc12)C1CCC1 Show InChI InChI=1S/C25H26F3N3O2/c26-15-9-19-14(12-30-23(19)22(28)10-15)3-2-8-31(16-4-1-5-16)17-11-20-18(25(29)32)6-7-21(27)24(20)33-13-17/h6-7,9-10,12,16-17,30H,1-5,8,11,13H2,(H2,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274528 ((+)-3-{Cyclobutyl[3-(5,7-difluoro-1H-indol-3-yl)pr...) Show SMILES NC(=O)c1ccc(F)c2OCC(Cc12)N(CCCc1c[nH]c2c(F)cc(F)cc12)C1CCC1 Show InChI InChI=1S/C25H26F3N3O2/c26-15-9-19-14(12-30-23(19)22(28)10-15)3-2-8-31(16-4-1-5-16)17-11-20-18(25(29)32)6-7-21(27)24(20)33-13-17/h6-7,9-10,12,16-17,30H,1-5,8,11,13H2,(H2,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274186 ((+)-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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274186 ((+)-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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Histamine H3 receptor (Homo sapiens (Human))	BDBM50354205 (CHEMBL1835999) Show SMILES CN([C@@H]1CCN(C1)C1CCC1)C(=O)c1ccc(cc1)-n1cccn1 |r| Show InChI InChI=1S/C19H24N4O/c1-21(18-10-13-22(14-18)16-4-2-5-16)19(24)15-6-8-17(9-7-15)23-12-3-11-20-23/h3,6-9,11-12,16,18H,2,4-5,10,13-14H2,1H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells				Bioorg Med Chem Lett 21: 5957-60 (2011) Article DOI: 10.1016/j.bmcl.2011.07.061 BindingDB Entry DOI: 10.7270/Q2QN6753
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274414 ((+)-3-{(Cyclopropylmethyl)[3-(5-fluoro-1H-indol-3-...) Show SMILES CC(CCc1c[nH]c2ccc(F)cc12)N(CC1CC1)C1COc2c(F)ccc(C(N)=O)c2C1 Show InChI InChI=1S/C26H29F2N3O2/c1-15(2-5-17-12-30-24-9-6-18(27)10-21(17)24)31(13-16-3-4-16)19-11-22-20(26(29)32)7-8-23(28)25(22)33-14-19/h6-10,12,15-16,19,30H,2-5,11,13-14H2,1H3,(H2,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.88	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274414 ((+)-3-{(Cyclopropylmethyl)[3-(5-fluoro-1H-indol-3-...) Show SMILES CC(CCc1c[nH]c2ccc(F)cc12)N(CC1CC1)C1COc2c(F)ccc(C(N)=O)c2C1 Show InChI InChI=1S/C26H29F2N3O2/c1-15(2-5-17-12-30-24-9-6-18(27)10-21(17)24)31(13-16-3-4-16)19-11-22-20(26(29)32)7-8-23(28)25(22)33-14-19/h6-10,12,15-16,19,30H,2-5,11,13-14H2,1H3,(H2,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.88	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Stromelysin-1 (Homo sapiens (Human))	BDBM50289128 ((R)-6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-2-[(S)...) Show SMILES CCCc1ccc(CC[C@H](N[C@H](CCCCN2C(=O)c3ccccc3C2=O)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1 Show InChI InChI=1S/C39H48N4O6/c1-4-12-27-18-20-28(21-19-27)22-23-32(35(44)42-34(25-26(2)3)36(45)40-29-13-6-5-7-14-29)41-33(39(48)49)17-10-11-24-43-37(46)30-15-8-9-16-31(30)38(43)47/h5-9,13-16,18-21,26,32-34,41H,4,10-12,17,22-25H2,1-3H3,(H,40,45)(H,42,44)(H,48,49)/t32-,33+,34-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of matrix metalloproteinase-3(MMP-3).				Bioorg Med Chem Lett 6: 803-806 (1996) Article DOI: 10.1016/0960-894X(96)00109-6 BindingDB Entry DOI: 10.7270/Q2HM58FH
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50146438 (8-Ethylsulfanyl-3-methyl-5-pyridin-2-yl-3,4-dihydr...) Show SMILES CCSc1ccc(-c2ccccn2)c2CC(C)CC(=O)c12 Show InChI InChI=1S/C18H19NOS/c1-3-21-17-8-7-13(15-6-4-5-9-19-15)14-10-12(2)11-16(20)18(14)17/h4-9,12H,3,10-11H2,1-2H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits				Bioorg Med Chem Lett 14: 2871-5 (2004) Article DOI: 10.1016/j.bmcl.2004.03.054 BindingDB Entry DOI: 10.7270/Q2KW5GK5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274413 ((+)-3-[[3-(5-Cyano-1H-indol-3-yl)propyl](cyclobuty...) Show SMILES NC(=O)c1ccc(F)c2OCC(Cc12)N(CCCc1c[nH]c2ccc(cc12)C#N)C1CCC1 Show InChI InChI=1S/C26H27FN4O2/c27-23-8-7-20(26(29)32)22-12-19(15-33-25(22)23)31(18-4-1-5-18)10-2-3-17-14-30-24-9-6-16(13-28)11-21(17)24/h6-9,11,14,18-19,30H,1-5,10,12,15H2,(H2,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50274413 ((+)-3-[[3-(5-Cyano-1H-indol-3-yl)propyl](cyclobuty...) Show SMILES NC(=O)c1ccc(F)c2OCC(Cc12)N(CCCc1c[nH]c2ccc(cc12)C#N)C1CCC1 Show InChI InChI=1S/C26H27FN4O2/c27-23-8-7-20(26(29)32)22-12-19(15-33-25(22)23)31(18-4-1-5-18)10-2-3-17-14-30-24-9-6-16(13-28)11-21(17)24/h6-9,11,14,18-19,30H,1-5,10,12,15H2,(H2,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50166849 (CHEMBL3797651) Show SMILES COc1ccc(cc1)-c1cc(nc2n(ccc12)S(=O)(=O)CC(C)C)N1CCN(C)CC1 Show InChI InChI=1S/C23H30N4O3S/c1-17(2)16-31(28,29)27-10-9-20-21(18-5-7-19(30-4)8-6-18)15-22(24-23(20)27)26-13-11-25(3)12-14-26/h5-10,15,17H,11-14,16H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selvita S.A. Curated by ChEMBL					Assay Description Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method				Bioorg Med Chem Lett 26: 2610-5 (2016) Article DOI: 10.1016/j.bmcl.2016.04.024 BindingDB Entry DOI: 10.7270/Q2VM4F48
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM21281 ((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...) Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r| Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Binding affinity to human CB2 receptor				Bioorg Med Chem Lett 22: 3884-9 (2012) Article DOI: 10.1016/j.bmcl.2012.04.128 BindingDB Entry DOI: 10.7270/Q28P61JV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Stromelysin-1 (Homo sapiens (Human))	BDBM50057073 ((2S,4R)-6-(4'-Fluoro-biphenyl-4-yl)-4-((S)-3-methy...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(cc1)-c1ccc(F)cc1)C[C@H](CCCCN1Cc2ccccc2C1=O)C(O)=O)C(=O)Nc1ccccc1 Show InChI InChI=1S/C43H48FN3O5/c1-29(2)26-39(41(49)45-37-12-4-3-5-13-37)46-40(48)33(20-17-30-15-18-31(19-16-30)32-21-23-36(44)24-22-32)27-34(43(51)52)10-8-9-25-47-28-35-11-6-7-14-38(35)42(47)50/h3-7,11-16,18-19,21-24,29,33-34,39H,8-10,17,20,25-28H2,1-2H3,(H,45,49)(H,46,48)(H,51,52)/t33-,34+,39+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human stromelysin-1 (Matrix metalloproteinase-3)				J Med Chem 40: 1026-40 (1997) Article DOI: 10.1021/jm960465t BindingDB Entry DOI: 10.7270/Q2H70DXR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Stromelysin-1 (Homo sapiens (Human))	BDBM50057050 ((2S,4R)-2-Butyl-4-[(S)-2,2-dimethyl-1-(pyridin-4-y...) Show SMILES CCCC[C@@H](C[C@@H](CCc1ccc(cc1)-c1ccc(F)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(O)=O Show InChI InChI=1S/C34H42FN3O4/c1-5-6-7-27(33(41)42)22-26(13-10-23-8-11-24(12-9-23)25-14-16-28(35)17-15-25)31(39)38-30(34(2,3)4)32(40)37-29-18-20-36-21-19-29/h8-9,11-12,14-21,26-27,30H,5-7,10,13,22H2,1-4H3,(H,38,39)(H,41,42)(H,36,37,40)/t26-,27+,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human stromelysin-1 (Matrix metalloproteinase-3)				J Med Chem 40: 1026-40 (1997) Article DOI: 10.1021/jm960465t BindingDB Entry DOI: 10.7270/Q2H70DXR
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50146440 (8-Ethylsulfanyl-3-methyl-5-pyrazin-2-yl-3,4-dihydr...) Show SMILES CCSc1ccc(-c2cnccn2)c2CC(C)CC(=O)c12 Show InChI InChI=1S/C17H18N2OS/c1-3-21-16-5-4-12(14-10-18-6-7-19-14)13-8-11(2)9-15(20)17(13)16/h4-7,10-11H,3,8-9H2,1-2H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits				Bioorg Med Chem Lett 14: 2871-5 (2004) Article DOI: 10.1016/j.bmcl.2004.03.054 BindingDB Entry DOI: 10.7270/Q2KW5GK5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50191627 ((3R)-(-)-N-Cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl...) Show SMILES COc1cccc2OC[C@@H](Cc12)N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1 |r| Show InChI InChI=1S/C25H29FN2O2/c1-29-24-8-3-9-25-22(24)14-20(16-30-25)28(19-6-2-7-19)12-4-5-17-15-27-23-11-10-18(26)13-21(17)23/h3,8-11,13,15,19-20,27H,2,4-7,12,14,16H2,1H3/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50065229 (4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxyl...) Show SMILES CCc1c([nH]cc2nc3cc(OC)c(OC)cc3c12)C(=O)OC Show InChI InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,18H,5H2,1-4H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits				Bioorg Med Chem Lett 14: 2871-5 (2004) Article DOI: 10.1016/j.bmcl.2004.03.054 BindingDB Entry DOI: 10.7270/Q2KW5GK5
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50146441 (3-Methyl-5-pyridin-2-yl-8-(thiophen-2-ylsulfanyl)-...) Show SMILES CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1 Show InChI InChI=1S/C20H17NOS2/c1-13-11-15-14(16-5-2-3-9-21-16)7-8-18(20(15)17(22)12-13)24-19-6-4-10-23-19/h2-10,13H,11-12H2,1H3	UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2				Bioorg Med Chem Lett 14: 2871-5 (2004) Article DOI: 10.1016/j.bmcl.2004.03.054 BindingDB Entry DOI: 10.7270/Q2KW5GK5
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50274782 (8-Fluoro-3-{[3-(5-fluoro-1H-indol-3-yl)propyl](pro...) Show SMILES CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(=O)NC)c2C1 Show InChI InChI=1S/C25H29F2N3O2/c1-3-10-30(11-4-5-16-14-29-23-9-6-17(26)12-20(16)23)18-13-21-19(25(31)28-2)7-8-22(27)24(21)32-15-18/h6-9,12,14,18,29H,3-5,10-11,13,15H2,1-2H3,(H,28,31)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane				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
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50274413 ((+)-3-[[3-(5-Cyano-1H-indol-3-yl)propyl](cyclobuty...) Show SMILES NC(=O)c1ccc(F)c2OCC(Cc12)N(CCCc1c[nH]c2ccc(cc12)C#N)C1CCC1 Show InChI InChI=1S/C26H27FN4O2/c27-23-8-7-20(26(29)32)22-12-19(15-33-25(22)23)31(18-4-1-5-18)10-2-3-17-14-30-24-9-6-16(13-28)11-21(17)24/h6-9,11,14,18-19,30H,1-5,10,12,15H2,(H2,29,32)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane				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
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50274413 ((+)-3-[[3-(5-Cyano-1H-indol-3-yl)propyl](cyclobuty...) Show SMILES NC(=O)c1ccc(F)c2OCC(Cc12)N(CCCc1c[nH]c2ccc(cc12)C#N)C1CCC1 Show InChI InChI=1S/C26H27FN4O2/c27-23-8-7-20(26(29)32)22-12-19(15-33-25(22)23)31(18-4-1-5-18)10-2-3-17-14-30-24-9-6-16(13-28)11-21(17)24/h6-9,11,14,18-19,30H,1-5,10,12,15H2,(H2,29,32)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane				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
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50146436 (8-Ethylsulfanyl-3-methyl-5-oxazol-2-yl-3,4-dihydro...) Show SMILES CCSc1ccc(-c2ncco2)c2CC(C)CC(=O)c12 Show InChI InChI=1S/C16H17NO2S/c1-3-20-14-5-4-11(16-17-6-7-19-16)12-8-10(2)9-13(18)15(12)14/h4-7,10H,3,8-9H2,1-2H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits				Bioorg Med Chem Lett 14: 2871-5 (2004) Article DOI: 10.1016/j.bmcl.2004.03.054 BindingDB Entry DOI: 10.7270/Q2KW5GK5
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50146442 (3-Methyl-5-thiazol-2-yl-8-(3H-[1,2,3]triazol-4-ylm...) Show SMILES CC1CC(=O)c2c(SCc3cnn[nH]3)ccc(-c3nccs3)c2C1 Show InChI InChI=1S/C17H16N4OS2/c1-10-6-13-12(17-18-4-5-23-17)2-3-15(16(13)14(22)7-10)24-9-11-8-19-21-20-11/h2-5,8,10H,6-7,9H2,1H3,(H,19,20,21)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits				Bioorg Med Chem Lett 14: 2871-5 (2004) Article DOI: 10.1016/j.bmcl.2004.03.054 BindingDB Entry DOI: 10.7270/Q2KW5GK5
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50289128 ((R)-6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-2-[(S)...) Show SMILES CCCc1ccc(CC[C@H](N[C@H](CCCCN2C(=O)c3ccccc3C2=O)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1 Show InChI InChI=1S/C39H48N4O6/c1-4-12-27-18-20-28(21-19-27)22-23-32(35(44)42-34(25-26(2)3)36(45)40-29-13-6-5-7-14-29)41-33(39(48)49)17-10-11-24-43-37(46)30-15-8-9-16-31(30)38(43)47/h5-9,13-16,18-21,26,32-34,41H,4,10-12,17,22-25H2,1-3H3,(H,40,45)(H,42,44)(H,48,49)/t32-,33+,34-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of matrix metalloproteinase-2(MMP-2)				Bioorg Med Chem Lett 6: 803-806 (1996) Article DOI: 10.1016/0960-894X(96)00109-6 BindingDB Entry DOI: 10.7270/Q2HM58FH
					More data for this Ligand-Target Pair

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