Compile Data Set for Download or QSAR

Found 1139 hits with Last Name = 'yadav' and Initial = 'n'   

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398475 (CHEMBL2179131) Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r| Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,30+,32+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398472 (CHEMBL2179138) Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C(C)(C)Cn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H51N5O5S/c1-8-13-30(41)31(34(43)37-19-23(3)4)36-20-27(16-24-14-11-10-12-15-24)38-33(42)26-17-28-25(9-2)21-40-22-35(5,6)46(44,45)39(7)29(18-26)32(28)40/h10-12,14-15,17-18,21,23,27,30-31,36,41H,8-9,13,16,19-20,22H2,1-7H3,(H,37,43)(H,38,42)/t27-,30-,31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16254 ((2,5-dimethyl-1,3-oxazol-4-yl)methyl N-[(1R)-1-{[(...) Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)C(C)C |r| Show InChI InChI=1S/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of BACE1				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398473 (CHEMBL2179137) Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r| Show InChI InChI=1S/C33H47N5O5S/c1-6-11-29(39)30(33(41)35-19-22(3)4)34-20-26(16-23-12-9-8-10-13-23)36-32(40)25-17-27-24(7-2)21-38-14-15-44(42,43)37(5)28(18-25)31(27)38/h8-10,12-13,17-18,21-22,26,29-30,34,39H,6-7,11,14-16,19-20H2,1-5H3,(H,35,41)(H,36,40)/t26-,29-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD 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
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398471 (CHEMBL2179140) Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C3(CC3)Cn3cc(CC)c(c1)c23)C(=O)NC(C)C |r| Show InChI InChI=1S/C34H47N5O5S/c1-6-11-29(40)30(33(42)36-22(3)4)35-19-26(16-23-12-9-8-10-13-23)37-32(41)25-17-27-24(7-2)20-39-21-34(14-15-34)45(43,44)38(5)28(18-25)31(27)39/h8-10,12-13,17-18,20,22,26,29-30,35,40H,6-7,11,14-16,19,21H2,1-5H3,(H,36,42)(H,37,41)/t26-,29-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					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
Purdue University Curated by ChEMBL					Assay Description Inhibition of BACE1				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H3 receptor (Homo sapiens (Human))	BDBM50524365 (CHEMBL4579211) Show SMILES C(CN1CCCCC1)Oc1ccc(Nc2nccc(NCc3ccccc3)n2)cc1 Show InChI InChI=1S/C24H29N5O/c1-3-7-20(8-4-1)19-26-23-13-14-25-24(28-23)27-21-9-11-22(12-10-21)30-18-17-29-15-5-2-6-16-29/h1,3-4,7-14H,2,5-6,15-19H2,(H2,25,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Scientific and Innovative Research (AcSIR) Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-methylhistamine from recombinant human H3 receptor expressed in HEK293T cells measured after 90 mins by liquid scintillat...				J Med Chem 62: 4638-4655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00241 BindingDB Entry DOI: 10.7270/Q23T9MN6
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50524374 (CHEMBL4453810) Show SMILES Cc1ccc(nc1)C1(O)CCN(CC1)c1nc(C)nc2ccsc12 Show InChI InChI=1S/C18H20N4OS/c1-12-3-4-15(19-11-12)18(23)6-8-22(9-7-18)17-16-14(5-10-24-16)20-13(2)21-17/h3-5,10-11,23H,6-9H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	6.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Scientific and Innovative Research (AcSIR) Curated by ChEMBL					Assay Description Displacement of [3H]N-alpha-methylhistamine from recombinant human H3 receptor expressed in HEK293T cells measured after 90 mins by liquid scintillat...				J Med Chem 62: 4638-4655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00241 BindingDB Entry DOI: 10.7270/Q23T9MN6
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398478 (CHEMBL2179139) Show SMILES CCc1cn2CC3(CC3)S(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@H](CN[C@@H]([C@H](C)O)C(=O)NCC(C)C)Cc1ccccc1 |r| Show InChI InChI=1S/C33H45N5O5S/c1-6-24-19-38-20-33(12-13-33)44(42,43)37(5)28-16-25(15-27(24)30(28)38)31(40)36-26(14-23-10-8-7-9-11-23)18-34-29(22(4)39)32(41)35-17-21(2)3/h7-11,15-16,19,21-22,26,29,34,39H,6,12-14,17-18,20H2,1-5H3,(H,35,41)(H,36,40)/t22-,26-,29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398474 (CHEMBL2179136) Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@H](CN[C@@H]([C@H](C)O)C(=O)NCC(C)C)Cc1ccccc1 |r| Show InChI InChI=1S/C31H43N5O5S/c1-6-23-19-36-12-13-42(40,41)35(5)27-16-24(15-26(23)29(27)36)30(38)34-25(14-22-10-8-7-9-11-22)18-32-28(21(4)37)31(39)33-17-20(2)3/h7-11,15-16,19-21,25,28,32,37H,6,12-14,17-18H2,1-5H3,(H,33,39)(H,34,38)/t21-,25-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398472 (CHEMBL2179138) Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C(C)(C)Cn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H51N5O5S/c1-8-13-30(41)31(34(43)37-19-23(3)4)36-20-27(16-24-14-11-10-12-15-24)38-33(42)26-17-28-25(9-2)21-40-22-35(5,6)46(44,45)39(7)29(18-26)32(28)40/h10-12,14-15,17-18,21,23,27,30-31,36,41H,8-9,13,16,19-20,22H2,1-7H3,(H,37,43)(H,38,42)/t27-,30-,31-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE2				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398480 (CHEMBL2179134) Show SMILES CO[C@@H](C)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r| Show InChI InChI=1S/C36H49N5O6S/c1-24(2)22-38-36(44)33(26(4)47-6)37-23-31(18-27-14-10-8-11-15-27)40-35(43)30-19-29(20-32(21-30)41(5)48(7,45)46)34(42)39-25(3)28-16-12-9-13-17-28/h8-17,19-21,24-26,31,33,37H,18,22-23H2,1-7H3,(H,38,44)(H,39,42)(H,40,43)/t25-,26+,31+,33+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL 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
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398476 (CHEMBL2179130) Show SMILES CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H47N5O5S/c1-7-32(35(43)37-22-24(2)3)36-23-30(18-26-14-10-8-11-15-26)39-34(42)29-19-28(20-31(21-29)40(5)46(6,44)45)33(41)38-25(4)27-16-12-9-13-17-27/h8-17,19-21,24-25,30,32,36H,7,18,22-23H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t25-,30+,32+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398477 (CHEMBL2179132) Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](C)O |r| Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25-,30+,32+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	99	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398475 (CHEMBL2179131) Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r| Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,30+,32+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE2				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50398472 (CHEMBL2179138) Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C(C)(C)Cn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H51N5O5S/c1-8-13-30(41)31(34(43)37-19-23(3)4)36-20-27(16-24-14-11-10-12-15-24)38-33(42)26-17-28-25(9-2)21-40-22-35(5,6)46(44,45)39(7)29(18-26)32(28)40/h10-12,14-15,17-18,21,23,27,30-31,36,41H,8-9,13,16,19-20,22H2,1-7H3,(H,37,43)(H,38,42)/t27-,30-,31-/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	530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human cathepsin D				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50398473 (CHEMBL2179137) Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r| Show InChI InChI=1S/C33H47N5O5S/c1-6-11-29(39)30(33(41)35-19-22(3)4)34-20-26(16-23-12-9-8-10-13-23)36-32(40)25-17-27-24(7-2)21-38-14-15-44(42,43)37(5)28(18-25)31(27)38/h8-10,12-13,17-18,21-22,26,29-30,34,39H,6-7,11,14-16,19-20H2,1-5H3,(H,35,41)(H,36,40)/t26-,29-,30-/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	690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human cathepsin D				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398479 (CHEMBL2179135) Show SMILES CC(C)CNC[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r| Show InChI InChI=1S/C35H49N5O5S/c1-24(2)21-36-23-33(26(4)41)37-22-31(17-27-13-9-7-10-14-27)39-35(43)30-18-29(19-32(20-30)40(5)46(6,44)45)34(42)38-25(3)28-15-11-8-12-16-28/h7-16,18-20,24-26,31,33,36-37,41H,17,21-23H2,1-6H3,(H,38,42)(H,39,43)/t25-,26+,31+,33-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398481 (CHEMBL2179133) Show SMILES CC(C)CN(C)C(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r| Show InChI InChI=1S/C36H49N5O6S/c1-24(2)23-40(5)36(45)33(26(4)42)37-22-31(18-27-14-10-8-11-15-27)39-35(44)30-19-29(20-32(21-30)41(6)48(7,46)47)34(43)38-25(3)28-16-12-9-13-17-28/h8-17,19-21,24-26,31,33,37,42H,18,22-23H2,1-7H3,(H,38,43)(H,39,44)/t25-,26+,31+,33+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398476 (CHEMBL2179130) Show SMILES CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H47N5O5S/c1-7-32(35(43)37-22-24(2)3)36-23-30(18-26-14-10-8-11-15-26)39-34(42)29-19-28(20-31(21-29)40(5)46(6,44)45)33(41)38-25(4)27-16-12-9-13-17-27/h8-17,19-21,24-25,30,32,36H,7,18,22-23H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t25-,30+,32+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant BACE2				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50398471 (CHEMBL2179140) Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C3(CC3)Cn3cc(CC)c(c1)c23)C(=O)NC(C)C |r| Show InChI InChI=1S/C34H47N5O5S/c1-6-11-29(40)30(33(42)36-22(3)4)35-19-26(16-23-12-9-8-10-13-23)37-32(41)25-17-27-24(7-2)20-39-21-34(14-15-34)45(43,44)38(5)28(18-25)31(27)39/h8-10,12-13,17-18,20,22,26,29-30,35,40H,6-7,11,14-16,19,21H2,1-5H3,(H,36,42)(H,37,41)/t26-,29-,30-/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	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human cathepsin D				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50398475 (CHEMBL2179131) Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r| Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,30+,32+/m1/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	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human cathepsin D				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50398474 (CHEMBL2179136) Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@H](CN[C@@H]([C@H](C)O)C(=O)NCC(C)C)Cc1ccccc1 |r| Show InChI InChI=1S/C31H43N5O5S/c1-6-23-19-36-12-13-42(40,41)35(5)27-16-24(15-26(23)29(27)36)30(38)34-25(14-22-10-8-7-9-11-22)18-32-28(21(4)37)31(39)33-17-20(2)3/h7-11,15-16,19-21,25,28,32,37H,6,12-14,17-18H2,1-5H3,(H,33,39)(H,34,38)/t21-,25-,28-/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	7.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human cathepsin D				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50398476 (CHEMBL2179130) Show SMILES CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H47N5O5S/c1-7-32(35(43)37-22-24(2)3)36-23-30(18-26-14-10-8-11-15-26)39-34(42)29-19-28(20-31(21-29)40(5)46(6,44)45)33(41)38-25(4)27-16-12-9-13-17-27/h8-17,19-21,24-25,30,32,36H,7,18,22-23H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t25-,30+,32+/m1/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	8.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human cathepsin D				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM456266 (((R)-1-(5-(((2-hydroxy-2- (4-methyl-1-oxo-1,3- dih...) Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CNCc1ccc(nc1)-n1cc(cn1)C#N |r| Show InChI InChI=1S/C21H19N5O3/c1-13-16(3-4-17-18(13)12-29-21(17)28)19(27)10-23-7-14-2-5-20(24-8-14)26-11-15(6-22)9-25-26/h2-5,8-9,11,19,23,27H,7,10,12H2,1H3/t19-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The coverslip plated with cells was placed in the experiment chamber perfused with bath solution composed of (in mM): 135 NaCl, 5 KCl, 2 CaCl2), 1 Mg...				US Patent US10723723 (2020) BindingDB Entry DOI: 10.7270/Q22Z18K6
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50594991 (CHEMBL415320) Show SMILES CCc1cc(NCc2nc3ccccc3o2)c(O)nc1C Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114199 BindingDB Entry DOI: 10.7270/Q2CN77X7
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50594992 (CHEMBL316785) Show SMILES CCc1cc(NCc2cc3ccccc3o2)c(O)nc1C Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114199 BindingDB Entry DOI: 10.7270/Q2CN77X7
					More data for this Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM456266 (((R)-1-(5-(((2-hydroxy-2- (4-methyl-1-oxo-1,3- dih...) Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CNCc1ccc(nc1)-n1cc(cn1)C#N |r| Show InChI InChI=1S/C21H19N5O3/c1-13-16(3-4-17-18(13)12-29-21(17)28)19(27)10-23-7-14-2-5-20(24-8-14)26-11-15(6-22)9-25-26/h2-5,8-9,11,19,23,27H,7,10,12H2,1H3/t19-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.570	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Solutions and reagents: Thallium flux assay was performed using FluxOR kit (F10017, Life Technologies). Loading buffer, assay buffer and stimulus buf...				US Patent US10723723 (2020) BindingDB Entry DOI: 10.7270/Q22Z18K6
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50000296 (CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...) Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.692	n/a	n/a	n/a	n/a	n/a	n/a
R&D Centre, Alkem Laboratories Ltd. , Peenya Ind. Area, 3rd Stage, Bangalore 560 058, India. Curated by ChEMBL					Assay Description Agonist activity at recombinant human KOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP level preincubated for 15 to...				J Med Chem 60: 6733-6750 (2017) Article DOI: 10.1021/acs.jmedchem.7b00643 BindingDB Entry DOI: 10.7270/Q2VT1VK0
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50000296 (CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...) Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.692	n/a	n/a	n/a	n/a	n/a	n/a
R&D Centre, Alkem Laboratories Ltd. , Peenya Ind. Area, 3rd Stage, Bangalore 560 058, India. Curated by ChEMBL					Assay Description Agonist activity at recombinant human KOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP level preincubated for 15 to...				J Med Chem 60: 6733-6750 (2017) Article DOI: 10.1021/acs.jmedchem.7b00643 BindingDB Entry DOI: 10.7270/Q2VT1VK0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398475 (CHEMBL2179131) Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r| Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,30+,32+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of BACE1 in human neuroblastoma cells				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM456149 (US10723723, Example 35) Show SMILES COc1c(CNC[C@H](O)c2ccc3C(=O)OCc3c2C)cnn1-c1cc(C)c(cn1)C#N |r| Show InChI InChI=1S/C23H23N5O4/c1-13-6-21(26-9-15(13)7-24)28-22(31-3)16(10-27-28)8-25-11-20(29)17-4-5-18-19(14(17)2)12-32-23(18)30/h4-6,9-10,20,25,29H,8,11-12H2,1-3H3/t20-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Solutions and reagents: Thallium flux assay was performed using FluxOR kit (F10017, Life Technologies). Loading buffer, assay buffer and stimulus buf...				US Patent US10723723 (2020) BindingDB Entry DOI: 10.7270/Q22Z18K6
					More data for this Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM456226 ((R)-5'-(((2-hydroxy-2-(4- methyl-1-oxo-1,3- dihydr...) Show SMILES COc1cc(ncc1C#N)-c1ccc(CNC[C@H](O)c2ccc3C(=O)OCc3c2C)cn1 |r| Show InChI InChI=1S/C24H22N4O4/c1-14-17(4-5-18-19(14)13-32-24(18)30)22(29)12-26-9-15-3-6-20(27-10-15)21-7-23(31-2)16(8-25)11-28-21/h3-7,10-11,22,26,29H,9,12-13H2,1-2H3/t22-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The coverslip plated with cells was placed in the experiment chamber perfused with bath solution composed of (in mM): 135 NaCl, 5 KCl, 2 CaCl2), 1 Mg...				US Patent US10723723 (2020) BindingDB Entry DOI: 10.7270/Q22Z18K6
					More data for this Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM456268 ((R)-1-(5-(((2-hydroxy-2- (4-methyl-1-oxo-1,3- dihy...) Show SMILES Cc1nn(cc1C#N)-c1ccc(CNC[C@H](O)c2ccc3C(=O)OCc3c2C)cn1 |r| Show InChI InChI=1S/C22H21N5O3/c1-13-17(4-5-18-19(13)12-30-22(18)29)20(28)10-24-8-15-3-6-21(25-9-15)27-11-16(7-23)14(2)26-27/h3-6,9,11,20,24,28H,8,10,12H2,1-2H3/t20-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The coverslip plated with cells was placed in the experiment chamber perfused with bath solution composed of (in mM): 135 NaCl, 5 KCl, 2 CaCl2), 1 Mg...				US Patent US10723723 (2020) BindingDB Entry DOI: 10.7270/Q22Z18K6
					More data for this Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM456260 ((R)-6-(4-(((2-hydroxy-2- (4-methyl-1-oxo-1,3- dihy...) Show SMILES COc1cc(ncc1C#N)-n1cc(CNC[C@H](O)c2ccc3C(=O)OCc3c2C)cn1 |r| Show InChI InChI=1S/C22H21N5O4/c1-13-16(3-4-17-18(13)12-31-22(17)29)19(28)10-24-7-14-8-26-27(11-14)21-5-20(30-2)15(6-23)9-25-21/h3-5,8-9,11,19,24,28H,7,10,12H2,1-2H3/t19-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Solutions and reagents: Thallium flux assay was performed using FluxOR kit (F10017, Life Technologies). Loading buffer, assay buffer and stimulus buf...				US Patent US10723723 (2020) BindingDB Entry DOI: 10.7270/Q22Z18K6
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50231937 (CHEMBL403268 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3...) Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1 Show InChI InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of BACE1 in human neuroblastoma cells				J Med Chem 55: 9195-207 (2012) Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50088381 (ADL 8-2698 | Alvimopan | Entereg) Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1 Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
R&D Centre, Alkem Laboratories Ltd. , Peenya Ind. Area, 3rd Stage, Bangalore 560 058, India. Curated by ChEMBL					Assay Description Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAM...				J Med Chem 60: 6733-6750 (2017) Article DOI: 10.1021/acs.jmedchem.7b00643 BindingDB Entry DOI: 10.7270/Q2VT1VK0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50088381 (ADL 8-2698 | Alvimopan | Entereg) Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1 Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
R&D Centre, Alkem Laboratories Ltd. , Peenya Ind. Area, 3rd Stage, Bangalore 560 058, India. Curated by ChEMBL					Assay Description Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAM...				J Med Chem 60: 6733-6750 (2017) Article DOI: 10.1021/acs.jmedchem.7b00643 BindingDB Entry DOI: 10.7270/Q2VT1VK0
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM456268 ((R)-1-(5-(((2-hydroxy-2- (4-methyl-1-oxo-1,3- dihy...) Show SMILES Cc1nn(cc1C#N)-c1ccc(CNC[C@H](O)c2ccc3C(=O)OCc3c2C)cn1 |r| Show InChI InChI=1S/C22H21N5O3/c1-13-17(4-5-18-19(13)12-30-22(18)29)20(28)10-24-8-15-3-6-21(25-9-15)27-11-16(7-23)14(2)26-27/h3-6,9,11,20,24,28H,8,10,12H2,1-2H3/t20-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Solutions and reagents: Thallium flux assay was performed using FluxOR kit (F10017, Life Technologies). Loading buffer, assay buffer and stimulus buf...				US Patent US10723723 (2020) BindingDB Entry DOI: 10.7270/Q22Z18K6
					More data for this Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM456264 ((R)-3-(difluoromethoxy)- 1-(5-(((2-hydroxy-2-(4- m...) Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CNCc1ccc(nc1)-n1cc(C#N)c(OC(F)F)n1 |r| Show InChI InChI=1S/C22H19F2N5O4/c1-12-15(3-4-16-17(12)11-32-21(16)31)18(30)9-26-7-13-2-5-19(27-8-13)29-10-14(6-25)20(28-29)33-22(23)24/h2-5,8,10,18,22,26,30H,7,9,11H2,1H3/t18-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Solutions and reagents: Thallium flux assay was performed using FluxOR kit (F10017, Life Technologies). Loading buffer, assay buffer and stimulus buf...				US Patent US10723723 (2020) BindingDB Entry DOI: 10.7270/Q22Z18K6
					More data for this Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM456277 (6-(4-(((1-hydroxy-1-(4- methyl-1-oxo-1,3- dihydroi...) Show SMILES CC(NCc1cnn(c1)-c1cc(C)c(cn1)C#N)C(O)c1ccc2C(=O)OCc2c1C Show InChI InChI=1S/C23H23N5O3/c1-13-6-21(26-10-17(13)7-24)28-11-16(9-27-28)8-25-15(3)22(29)18-4-5-19-20(14(18)2)12-31-23(19)30/h4-6,9-11,15,22,25,29H,8,12H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Solutions and reagents: Thallium flux assay was performed using FluxOR kit (F10017, Life Technologies). Loading buffer, assay buffer and stimulus buf...				US Patent US10723723 (2020) BindingDB Entry DOI: 10.7270/Q22Z18K6
					More data for this Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM423209 ((R)-4-methyl-5-(4-((6- (4-methyl-1H-imidazol- 1-yl...) Show SMILES Cc1cn(cn1)-c1ccc(CN2CCN[C@@H](C2)c2ccc3C(=O)OCc3c2C)cn1 |r| Show InChI InChI=1S/C23H25N5O2/c1-15-10-28(14-26-15)22-6-3-17(9-25-22)11-27-8-7-24-21(12-27)18-4-5-19-20(16(18)2)13-30-23(19)29/h3-6,9-10,14,21,24H,7-8,11-13H2,1-2H3/t21-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The coverslip plated with cells was placed in the experiment chamber perfused with bath solution composed of (in mM): 135 NaCl, 5 KCl, 2 CaCl2, 1 MgC...				US Patent US10501449 (2019) BindingDB Entry DOI: 10.7270/Q2M32Z4C
					More data for this Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM456141 (US10723723, Example 7-I | US10723723, Example 7-II) Show SMILES Cc1cc(ncc1C#N)-n1cc(CNCC(O)c2ccc3C(=O)OCc3c2C)cn1 Show InChI InChI=1S/C22H21N5O3/c1-13-5-21(25-9-16(13)6-23)27-11-15(8-26-27)7-24-10-20(28)17-3-4-18-19(14(17)2)12-30-22(18)29/h3-5,8-9,11,20,24,28H,7,10,12H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The coverslip plated with cells was placed in the experiment chamber perfused with bath solution composed of (in mM): 135 NaCl, 5 KCl, 2 CaCl2), 1 Mg...				US Patent US10723723 (2020) BindingDB Entry DOI: 10.7270/Q22Z18K6
					More data for this Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM423206 ((R)-4-methoxy-6-(4- ((3-(4-methyl-1-oxo-1,3- dihyd...) Show SMILES COc1cc(ncc1C#N)-n1cc(CN2CCN[C@@H](C2)c2ccc3C(=O)OCc3c2C)cn1 |r| Show InChI InChI=1S/C24H24N6O3/c1-15-18(3-4-19-20(15)14-33-24(19)31)21-13-29(6-5-26-21)11-16-9-28-30(12-16)23-7-22(32-2)17(8-25)10-27-23/h3-4,7,9-10,12,21,26H,5-6,11,13-14H2,1-2H3/t21-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The coverslip plated with cells was placed in the experiment chamber perfused with bath solution composed of (in mM): 135 NaCl, 5 KCl, 2 CaCl2, 1 MgC...				US Patent US10501449 (2019) BindingDB Entry DOI: 10.7270/Q2M32Z4C
					More data for this Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1 (Homo sapiens (Human))	BDBM423204 (US10501449, Example 23-I | US10501449, Example 255...) Show SMILES Cc1cc(ncc1C#N)-n1cc(CN2CCN[C@@H](C2)c2ccc3C(=O)OCc3c2C)nn1 |r| Show InChI InChI=1S/C23H23N7O2/c1-14-7-22(26-9-16(14)8-24)30-11-17(27-28-30)10-29-6-5-25-21(12-29)18-3-4-19-20(15(18)2)13-32-23(19)31/h3-4,7,9,11,21,25H,5-6,10,12-13H2,1-2H3/t21-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The coverslip plated with cells was placed in the experiment chamber perfused with bath solution composed of (in mM): 135 NaCl, 5 KCl, 2 CaCl2, 1 MgC...				US Patent US10501449 (2019) BindingDB Entry DOI: 10.7270/Q2M32Z4C
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM295330 (US10112929, Example 47 | US10112929, Example 48) Show SMILES Fc1cccc(NC2CCN(C2=O)c2ccc(-c3cn[nH]c3)c(F)c2)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...				US Patent US10112929 (2018) BindingDB Entry DOI: 10.7270/Q2T72KGJ
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM295332 (US10112929, Example 49 | US10112929, Example 50) Show SMILES COc1cc(F)cc(NC2CCN(C2=O)c2ccc(-c3cn[nH]c3)c(F)c2)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...				US Patent US10112929 (2018) BindingDB Entry DOI: 10.7270/Q2T72KGJ
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM295332 (US10112929, Example 49 | US10112929, Example 50) Show SMILES COc1cc(F)cc(NC2CCN(C2=O)c2ccc(-c3cn[nH]c3)c(F)c2)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...				US Patent US10112929 (2018) BindingDB Entry DOI: 10.7270/Q2T72KGJ
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM295345 (US10112929, Example 62 | US10112929, Example 91) Show SMILES Fc1cccc(NC2CCN(C2=O)c2ccc(cc2)-c2cn[nH]c2)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...				US Patent US10112929 (2018) BindingDB Entry DOI: 10.7270/Q2T72KGJ
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM295311 (BDBM295346 | US10112929, Example 28 | US10112929, ...) Show SMILES COc1cccc(NC2CCN(C2=O)c2ccc(cc2)-c2cn[nH]c2)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20...				US Patent US10112929 (2018) BindingDB Entry DOI: 10.7270/Q2T72KGJ
					More data for this Ligand-Target Pair

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