Compile Data Set for Download or QSAR

Found 825 hits with Last Name = 'castro' and Initial = 'm'   

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
Cathepsin K (Homo sapiens (Human))	BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1 Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	0.00480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Human cathepsin K				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin K (Homo sapiens (Human))	BDBM19769 ((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Human cathepsin K				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
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 UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity against Cannabinoid receptor 2 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand				J Med Chem 41: 5177-87 (1999) Article DOI: 10.1021/jm9801197 BindingDB Entry DOI: 10.7270/Q2ST7QJJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50210579 ((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	MMDB Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quenche...				J Med Chem 54: 3081-5 (2011) Article DOI: 10.1021/jm101568y BindingDB Entry DOI: 10.7270/Q20C4W7T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM21392 (3-(2-aminoethyl)-1H-indole-5-carboxamide | 5-CT | ...) Show SMILES NCCc1c[nH]c2ccc(cc12)C(N)=O Show InChI InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of Lublin Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins				Eur J Med Chem 180: 673-689 (2019) Article DOI: 10.1016/j.ejmech.2019.07.050 BindingDB Entry DOI: 10.7270/Q2XK8JXM
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50001885 ((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...) Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12 Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of Lublin Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes measured after 30 mins				Eur J Med Chem 180: 673-689 (2019) Article DOI: 10.1016/j.ejmech.2019.07.050 BindingDB Entry DOI: 10.7270/Q2XK8JXM
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50187673 (5-(3,3,6-trimethyl-indan-5-yloxy)-furan-2-carboxyl...) Show SMILES COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(CCC3(C)C)cc2C)o1 Show InChI InChI=1S/C30H39N5O6/c1-19-17-20-9-10-30(2,3)21(20)18-23(19)41-24-8-7-22(40-24)26(36)32-25-27(37-4)33-29(34-28(25)38-5)31-11-6-12-35-13-15-39-16-14-35/h7-8,17-18H,6,9-16H2,1-5H3,(H,32,36)(H,31,33,34)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Binding affinity to human recombinant GnRH receptor				J Med Chem 49: 3362-7 (2006) Article DOI: 10.1021/jm060012g BindingDB Entry DOI: 10.7270/Q2F76C54
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Rattus norvegicus)	BDBM50187673 (5-(3,3,6-trimethyl-indan-5-yloxy)-furan-2-carboxyl...) Show SMILES COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(CCC3(C)C)cc2C)o1 Show InChI InChI=1S/C30H39N5O6/c1-19-17-20-9-10-30(2,3)21(20)18-23(19)41-24-8-7-22(40-24)26(36)32-25-27(37-4)33-29(34-28(25)38-5)31-11-6-12-35-13-15-39-16-14-35/h7-8,17-18H,6,9-16H2,1-5H3,(H,32,36)(H,31,33,34)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Binding affinity to rat pituitary GnRH receptor				J Med Chem 49: 3362-7 (2006) Article DOI: 10.1021/jm060012g BindingDB Entry DOI: 10.7270/Q2F76C54
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1 Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibitory activity of the compound against Human cathepsin L				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50066647 (CHEMBL113724 | {(S)-3-Methyl-1-[3-oxo-1-(4-phenoxy...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C31H35N3O7S/c1-22(2)19-28(33-31(37)40-21-23-9-5-3-6-10-23)30(36)32-27-17-18-34(20-29(27)35)42(38,39)26-15-13-25(14-16-26)41-24-11-7-4-8-12-24/h3-16,22,27-28H,17-21H2,1-2H3,(H,32,36)(H,33,37)/t27?,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin K				J Med Chem 41: 3563-7 (1998) Article DOI: 10.1021/jm980295f BindingDB Entry DOI: 10.7270/Q2G15ZZB
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM19808 (benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C33H44N4O7/c1-22(2)16-26(35-32(41)43-20-24-12-8-6-9-13-24)30(39)34-27-18-37(19-29(27)38)31(40)28(17-23(3)4)36(5)33(42)44-21-25-14-10-7-11-15-25/h6-15,22-23,26-28H,16-21H2,1-5H3,(H,34,39)(H,35,41)/t26-,27?,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.600	-52.1	n/a	n/a	n/a	n/a	n/a	5.5	22
GSK					Assay Description Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...				J Med Chem 44: 725-36 (2001) Article DOI: 10.1021/jm000320t BindingDB Entry DOI: 10.7270/Q2J67F6C
					More data for this Ligand-Target Pair				3D Structure (docked)
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50469883 (CHEBI:584020 | Deseril | Methysergide) Show SMILES [H][C@@]12Cc3cn(C)c4cccc(C1=C[C@H](CN2C)C(=O)NC(CC)CO)c34 |c:13| Show InChI InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor rat frontal cortex membrane				J Med Chem 37: 2564-73 (1994) Article DOI: 10.1021/jm00042a009 BindingDB Entry DOI: 10.7270/Q25H7K01
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM19813 (benzyl N-[(2S)-4-methyl-1-{3-[(2S)-4-methyl-2-(qui...) Show SMILES CC(C)C[C@@H](CN1CC(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc3cccnc3c2)C(=O)C1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C34H43N5O5/c1-22(2)15-27(36-34(43)44-21-24-9-6-5-7-10-24)18-39-19-30(31(40)20-39)38-33(42)29(16-23(3)4)37-32(41)26-13-12-25-11-8-14-35-28(25)17-26/h5-14,17,22-23,27,29-30H,15-16,18-21H2,1-4H3,(H,36,43)(H,37,41)(H,38,42)/t27-,29-,30?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.60	-49.7	n/a	n/a	n/a	n/a	n/a	5.5	22
GSK					Assay Description Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...				J Med Chem 44: 725-36 (2001) Article DOI: 10.1021/jm000320t BindingDB Entry DOI: 10.7270/Q2J67F6C
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Rattus norvegicus)	BDBM50121472 (5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...) Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3nccc(NC[C@@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-22-26-8-6-9-27(19-26)23-42-36-39-16-13-34(43-36)40-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals Curated by ChEMBL					Assay Description In vitro binding affinity towards rat gonadotropin-releasing hormone receptor				Bioorg Med Chem Lett 12: 3635-9 (2002) BindingDB Entry DOI: 10.7270/Q2XK8DXZ
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50098580 (Benzofuran-2-carboxylic acid {3-methyl-1-[2-oxo-3-...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NCC(=O)CNS(=O)(=O)c1ccccn1 Show InChI InChI=1S/C23H26N4O6S/c1-15(2)11-18(27-23(30)20-12-16-7-3-4-8-19(16)33-20)22(29)25-13-17(28)14-26-34(31,32)21-9-5-6-10-24-21/h3-10,12,15,18,26H,11,13-14H2,1-2H3,(H,25,29)(H,27,30)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Human cathepsin K				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16047 ((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quenche...				J Med Chem 54: 3081-5 (2011) Article DOI: 10.1021/jm101568y BindingDB Entry DOI: 10.7270/Q20C4W7T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin K (Homo sapiens (Human))	BDBM19811 (benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C34H46N4O7/c1-23(2)18-28(36-33(42)44-21-25-12-8-6-9-13-25)31(40)35-27-16-17-38(20-30(27)39)32(41)29(19-24(3)4)37(5)34(43)45-22-26-14-10-7-11-15-26/h6-15,23-24,27-29H,16-22H2,1-5H3,(H,35,40)(H,36,42)/t27?,28-,29-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.90	-49.3	n/a	n/a	n/a	n/a	n/a	5.5	22
GSK					Assay Description Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...				J Med Chem 44: 725-36 (2001) Article DOI: 10.1021/jm000320t BindingDB Entry DOI: 10.7270/Q2J67F6C
					More data for this Ligand-Target Pair				3D Structure (docked)
Cathepsin K (Homo sapiens (Human))	BDBM50098584 (CHEMBL31947 | {1-[4-(2-Benzyloxycarbonylamino-4-me...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C34H46N4O7/c1-23(2)18-28(36-33(42)44-21-25-12-7-5-8-13-25)31(40)35-27-16-11-17-38(20-30(27)39)32(41)29(19-24(3)4)37-34(43)45-22-26-14-9-6-10-15-26/h5-10,12-15,23-24,27-29H,11,16-22H2,1-4H3,(H,35,40)(H,36,42)(H,37,43)/t27?,28-,29-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Human cathepsin K				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair				3D Structure (docked)
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50068669 (4-(2-{2-Methyl-3-[1-naphthalen-1-yl-meth-(Z)-ylide...) Show SMILES CC1=C(CCN2CCOCC2)c2ccccc2\C1=C\c1cccc2ccccc12 |c:1| Show InChI InChI=1S/C27H27NO/c1-20-23(13-14-28-15-17-29-18-16-28)25-11-4-5-12-26(25)27(20)19-22-9-6-8-21-7-2-3-10-24(21)22/h2-12,19H,13-18H2,1H3/b27-19+	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity against Cannabinoid receptor 2 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand				J Med Chem 41: 5177-87 (1999) Article DOI: 10.1021/jm9801197 BindingDB Entry DOI: 10.7270/Q2ST7QJJ
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM19769 ((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibitory activity of the compound against Human cathepsin L				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM19807 (CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.30	-48.8	n/a	n/a	n/a	n/a	n/a	5.5	22
GSK					Assay Description Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...				J Med Chem 44: 725-36 (2001) Article DOI: 10.1021/jm000320t BindingDB Entry DOI: 10.7270/Q2J67F6C
					More data for this Ligand-Target Pair				3D Structure (docked)
Cathepsin K (Homo sapiens (Human))	BDBM50098579 (CHEMBL29483 | {1-[3-(2-Benzyloxycarbonylamino-4-me...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26+,27?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Human cathepsin K				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair				3D Structure (docked)
Cathepsin K (Homo sapiens (Human))	BDBM19807 (CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin K				J Med Chem 41: 3563-7 (1998) Article DOI: 10.1021/jm980295f BindingDB Entry DOI: 10.7270/Q2G15ZZB
					More data for this Ligand-Target Pair				3D Structure (docked)
Gonadotropin-releasing hormone receptor (Rattus norvegicus)	BDBM50121475 (5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...) Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3ccnc(NC[C@@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-23-27-9-6-8-26(19-27)22-40-34-13-16-39-36(43-34)42-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals Curated by ChEMBL					Assay Description In vitro binding affinity towards rat gonadotropin-releasing hormone receptor				Bioorg Med Chem Lett 12: 3635-9 (2002) BindingDB Entry DOI: 10.7270/Q2XK8DXZ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50409497 (CHEMBL87717) Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCC2Cc3ccccc3C2=O)CC1 Show InChI InChI=1S/C23H24FNO2/c24-20-7-5-16(6-8-20)22(26)17-9-12-25(13-10-17)14-11-19-15-18-3-1-2-4-21(18)23(19)27/h1-8,17,19H,9-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor rat frontal cortex membrane				J Med Chem 37: 2564-73 (1994) Article DOI: 10.1021/jm00042a009 BindingDB Entry DOI: 10.7270/Q25H7K01
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16250 (CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...) Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quenche...				J Med Chem 54: 3081-5 (2011) Article DOI: 10.1021/jm101568y BindingDB Entry DOI: 10.7270/Q20C4W7T
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand				J Med Chem 41: 5177-87 (1999) Article DOI: 10.1021/jm9801197 BindingDB Entry DOI: 10.7270/Q2ST7QJJ
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM19810 (CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin K				J Med Chem 41: 3563-7 (1998) Article DOI: 10.1021/jm980295f BindingDB Entry DOI: 10.7270/Q2G15ZZB
					More data for this Ligand-Target Pair				3D Structure (docked)
Cathepsin K (Homo sapiens (Human))	BDBM19810 (CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60	-48.5	n/a	n/a	n/a	n/a	n/a	5.5	22
GSK					Assay Description Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...				J Med Chem 44: 725-36 (2001) Article DOI: 10.1021/jm000320t BindingDB Entry DOI: 10.7270/Q2J67F6C
					More data for this Ligand-Target Pair				3D Structure (docked)
Cathepsin K (Homo sapiens (Human))	BDBM50098575 (CHEMBL281086 | {1-[4-(2-Benzyloxycarbonylamino-4-m...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Human cathepsin K				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair				3D Structure (docked)
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50068666 (4-(2-{3-[1-Naphthalen-1-yl-meth-(E)-ylidene]-3H-in...) Show SMILES C(CC1=C\C(=C/c2cccc3ccccc23)c2ccccc12)N1CCOCC1 |t:2| Show InChI InChI=1S/C26H25NO/c1-2-9-24-20(6-1)7-5-8-21(24)18-23-19-22(25-10-3-4-11-26(23)25)12-13-27-14-16-28-17-15-27/h1-11,18-19H,12-17H2/b23-18+	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity against Cannabinoid receptor 2 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand				J Med Chem 41: 5177-87 (1999) Article DOI: 10.1021/jm9801197 BindingDB Entry DOI: 10.7270/Q2ST7QJJ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50068666 (4-(2-{3-[1-Naphthalen-1-yl-meth-(E)-ylidene]-3H-in...) Show SMILES C(CC1=C\C(=C/c2cccc3ccccc23)c2ccccc12)N1CCOCC1 |t:2| Show InChI InChI=1S/C26H25NO/c1-2-9-24-20(6-1)7-5-8-21(24)18-23-19-22(25-10-3-4-11-26(23)25)12-13-27-14-16-28-17-15-27/h1-11,18-19H,12-17H2/b23-18+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand				J Med Chem 41: 5177-87 (1999) Article DOI: 10.1021/jm9801197 BindingDB Entry DOI: 10.7270/Q2ST7QJJ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50068669 (4-(2-{2-Methyl-3-[1-naphthalen-1-yl-meth-(Z)-ylide...) Show SMILES CC1=C(CCN2CCOCC2)c2ccccc2\C1=C\c1cccc2ccccc12 |c:1| Show InChI InChI=1S/C27H27NO/c1-20-23(13-14-28-15-17-29-18-16-28)25-11-4-5-12-26(25)27(20)19-22-9-6-8-21-7-2-3-10-24(21)22/h2-12,19H,13-18H2,1H3/b27-19+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand				J Med Chem 41: 5177-87 (1999) Article DOI: 10.1021/jm9801197 BindingDB Entry DOI: 10.7270/Q2ST7QJJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Rattus norvegicus)	BDBM50121461 (5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...) Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3nccc(NC[C@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-22-26-8-6-9-27(19-26)23-42-36-39-16-13-34(43-36)40-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals Curated by ChEMBL					Assay Description In vitro binding affinity towards rat gonadotropin-releasing hormone receptor				Bioorg Med Chem Lett 12: 3635-9 (2002) BindingDB Entry DOI: 10.7270/Q2XK8DXZ
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM22473 (2-(hexahydro-2,5-methanopentalen-3a(1H)-ylamino)-1...) Show SMILES O=C1N=C(NC23CC4CC2CC(C3)C4)SC11CCCC1 |t:2,TLB:12:11:5.6:8,4:5:8:11.10.13,4:5:10:7.8.13,THB:6:5:10:7.8.13,6:7:5.12:10,12:5:8:11.10.13| Show InChI InChI=1S/C16H22N2OS/c19-13-16(3-1-2-4-16)20-14(17-13)18-15-8-10-5-11(9-15)7-12(15)6-10/h10-12H,1-9H2,(H,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	3	-48.2	n/a	n/a	n/a	n/a	n/a	7.2	22
Biovitrum AB					Assay Description The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...				J Med Chem 51: 2933-43 (2008) Article DOI: 10.1021/jm701551j BindingDB Entry DOI: 10.7270/Q2HM56Q8
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of Lublin Curated by ChEMBL					Assay Description Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins				Eur J Med Chem 180: 673-689 (2019) Article DOI: 10.1016/j.ejmech.2019.07.050 BindingDB Entry DOI: 10.7270/Q2XK8JXM
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50066648 (((S)-3-Methyl-1-{3-[(S)-4-methyl-2-(pyridin-4-ylme...) Show SMILES CC(C)C[C@@H](CN1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26-,27?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin K				J Med Chem 41: 3563-7 (1998) Article DOI: 10.1021/jm980295f BindingDB Entry DOI: 10.7270/Q2G15ZZB
					More data for this Ligand-Target Pair				3D Structure (docked)
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50409514 (CHEMBL87458) Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCC2Cc3cc(F)ccc3C2=O)CC1 Show InChI InChI=1S/C23H23F2NO2/c24-19-3-1-15(2-4-19)22(27)16-7-10-26(11-8-16)12-9-17-13-18-14-20(25)5-6-21(18)23(17)28/h1-6,14,16-17H,7-13H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor rat frontal cortex membrane				J Med Chem 37: 2564-73 (1994) Article DOI: 10.1021/jm00042a009 BindingDB Entry DOI: 10.7270/Q25H7K01
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50216902 (2-(adamantan-1-ylamino)-5,5-diethyl-oxazol-4-one |...) Show SMILES CCC1(CC)OC(NC23CC4CC(CC(C4)C2)C3)=NC1=O |c:20,TLB:7:8:11:15.13.14,THB:16:14:11:17.8.9,16:8:11:15.13.14,13:12:9:15.14.16,13:14:11.12.17:9| Show InChI InChI=1S/C17H26N2O2/c1-3-17(4-2)14(20)18-15(21-17)19-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,3-10H2,1-2H3,(H,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Biovitrum AB Curated by ChEMBL					Assay Description Binding affinity to human 11beta-HSD1 by SPA assay				Bioorg Med Chem Lett 17: 4837-40 (2007) Article DOI: 10.1016/j.bmcl.2007.06.054 BindingDB Entry DOI: 10.7270/Q2MP52ZC
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50216921 (2-(1-adamantylamino)-1-oxa-3-azaspiro[4.4]non-2-en...) Show SMILES O=C1N=C(NC23CC4CC(CC(C4)C2)C3)OC11CCCC1 |t:2,TLB:4:5:8:12.10.11,THB:13:11:8:14.5.6,13:5:8:12.10.11,10:9:6:12.11.13,10:11:8.9.14:6| Show InChI InChI=1S/C17H24N2O2/c20-14-17(3-1-2-4-17)21-15(18-14)19-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2,(H,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Biovitrum AB Curated by ChEMBL					Assay Description Binding affinity to human 11beta-HSD1 by SPA assay				Bioorg Med Chem Lett 17: 4837-40 (2007) Article DOI: 10.1016/j.bmcl.2007.06.054 BindingDB Entry DOI: 10.7270/Q2MP52ZC
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19769 ((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibitory activity of the compound against Human cathepsin S				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Rattus norvegicus)	BDBM50121484 (5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...) Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3ccnc(NC[C@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-23-27-9-6-8-26(19-27)22-40-34-13-16-39-36(43-34)42-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals Curated by ChEMBL					Assay Description Competitive inhibition of GnRH-stimulated extracellular acidification in cells expressing recombinant rat GnRH receptor				Bioorg Med Chem Lett 12: 3635-9 (2002) BindingDB Entry DOI: 10.7270/Q2XK8DXZ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Rattus norvegicus)	BDBM50121484 (5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...) Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3ccnc(NC[C@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-23-27-9-6-8-26(19-27)22-40-34-13-16-39-36(43-34)42-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals Curated by ChEMBL					Assay Description In vitro binding affinity towards rat gonadotropin-releasing hormone receptor				Bioorg Med Chem Lett 12: 3635-9 (2002) BindingDB Entry DOI: 10.7270/Q2XK8DXZ
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50098581 (5-(2-Morpholin-4-yl-ethoxy)-benzofuran-2-carboxyli...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1 Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Human cathepsin K				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair				3D Structure (docked)
Cathepsin K (Rattus norvegicus)	BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1 Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibitory activity of the compound against Rat cathepsin K				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of [3H]-spiperone 23390 binding to dopamine receptor D2 rat striatal membrane				J Med Chem 37: 2564-73 (1994) Article DOI: 10.1021/jm00042a009 BindingDB Entry DOI: 10.7270/Q25H7K01
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D3 receptor expressed in CHO-K1 cells by radioligand competitive binding analysis				J Nat Prod 83: 127-133 (2020) Article DOI: 10.1021/acs.jnatprod.9b00921 BindingDB Entry DOI: 10.7270/Q28S4T7M
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D3 receptor expressed in CHO-K1 cells by radioligand competitive binding analysis				J Nat Prod 83: 127-133 (2020) Article DOI: 10.1021/acs.jnatprod.9b00921 BindingDB Entry DOI: 10.7270/Q28S4T7M
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50216904 (2-(adamantan-1-ylamino)-5-isopropyl-5-methyl-oxazo...) Show SMILES CC(C)C1(C)OC(NC23CC4CC(CC(C4)C2)C3)=NC1=O |c:20,TLB:7:8:11:15.13.14,THB:16:14:11:17.8.9,16:8:11:15.13.14,13:12:9:15.14.16,13:14:11.12.17:9| Show InChI InChI=1S/C17H26N2O2/c1-10(2)16(3)14(20)18-15(21-16)19-17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,4-9H2,1-3H3,(H,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biovitrum AB Curated by ChEMBL					Assay Description Binding affinity to human 11beta-HSD1 by SPA assay				Bioorg Med Chem Lett 17: 4837-40 (2007) Article DOI: 10.1016/j.bmcl.2007.06.054 BindingDB Entry DOI: 10.7270/Q2MP52ZC
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50216910 (2-(adamantan-2-ylamino)-5-isopropyl-5-methyl-oxazo...) Show SMILES CC(C)C1(C)OC(NC2C3CC4CC(C3)CC2C4)=NC1=O |c:20,TLB:14:13:17:10.9.8,14:9:12.13.15:17,THB:8:9:12:15.16.17,8:16:12:10.14.9,7:8:12.13.15:17,(-1.08,-29.52,;.46,-29.4,;1.33,-30.67,;1.12,-28.01,;2.66,-28.14,;-.4,-27.79,;-.62,-26.32,;-1.96,-25.56,;-3.22,-26.43,;-3.23,-27.96,;-4.63,-28.3,;-5.96,-27.82,;-7.16,-29.09,;-5.66,-28.67,;-4.25,-29.24,;-5.67,-27.08,;-4.62,-25.85,;-5.97,-26.33,;.72,-25.55,;1.82,-26.64,;3.34,-26.39,)| Show InChI InChI=1S/C17H26N2O2/c1-9(2)17(3)15(20)19-16(21-17)18-14-12-5-10-4-11(7-12)8-13(14)6-10/h9-14H,4-8H2,1-3H3,(H,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biovitrum AB Curated by ChEMBL					Assay Description Binding affinity to human 11beta-HSD1 by SPA assay				Bioorg Med Chem Lett 17: 4837-40 (2007) Article DOI: 10.1016/j.bmcl.2007.06.054 BindingDB Entry DOI: 10.7270/Q2MP52ZC
					More data for this Ligand-Target Pair

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