Compile Data Set for Download or QSAR

Found 257626 hits with Last Name = 'le' 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
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM533367 (US11220494, Example A25) Show SMILES CC(C)c1n(C)nc2c(F)cc(cc12)-c1nc(N[C@@H]2CCN(C[C@H]2O)S(C)(=O)=O)ncc1Cl |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The purpose CDK4/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by us...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XG9V9M
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM462197 (US10766884, Example F15 | US11220494, Example F15) Show SMILES CC(C)(C)n1cnc2c(F)cc(cc12)-c1nc(N[C@@H]2CCN(C[C@H]2O)S(C)(=O)=O)ncc1F |r| Show InChI InChI=1S/C21H26F2N6O3S/c1-21(2,3)29-11-25-19-13(22)7-12(8-16(19)29)18-14(23)9-24-20(27-18)26-15-5-6-28(10-17(15)30)33(4,31)32/h7-9,11,15,17,30H,5-6,10H2,1-4H3,(H,24,26,27)/t15-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The purpose CDK4/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by us...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XG9V9M
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4690 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00000600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Displacement of [3H]GW0385 from HIV1 protease				Bioorg Med Chem Lett 16: 1788-94 (2006) Article DOI: 10.1016/j.bmcl.2006.01.035 BindingDB Entry DOI: 10.7270/Q2WS8V1F
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0000150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Antimicrob Agents Chemother 51: 3147-54 (2007) Article DOI: 10.1128/aac.00401-07 BindingDB Entry DOI: 10.7270/Q23R0WPV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0000150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Displacement of [3H]GW0385 from HIV1 protease				Bioorg Med Chem Lett 16: 1788-94 (2006) Article DOI: 10.1016/j.bmcl.2006.01.035 BindingDB Entry DOI: 10.7270/Q2WS8V1F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM577 ((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0000570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by fluorescent peptide substrate based assay				Antimicrob Agents Chemother 51: 3147-54 (2007) Article DOI: 10.1128/aac.00401-07 BindingDB Entry DOI: 10.7270/Q23R0WPV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50042235 (2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...) Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4| Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards human Endothelin A receptor				J Med Chem 45: 3829-35 (2002) BindingDB Entry DOI: 10.7270/Q2Z60NDM
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50091105 (4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...) Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1				J Med Chem 45: 3829-35 (2002) BindingDB Entry DOI: 10.7270/Q2Z60NDM
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Homo sapiens (Human))	BDBM50091105 (4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...) Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1				J Med Chem 45: 3829-35 (2002) BindingDB Entry DOI: 10.7270/Q2Z60NDM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50204090 (CHEMBL3958859) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1cc(-[#8])cc(-[#16]-c2ccccc2-[#6](-[#8])=O)c1-[#8] Show InChI InChI=1S/C33H42O4S/c1-23(2)11-8-12-24(3)13-9-14-25(4)15-10-16-26(5)19-20-27-21-28(34)22-31(32(27)35)38-30-18-7-6-17-29(30)33(36)37/h6-7,11,13,15,17-19,21-22,34-35H,8-10,12,14,16,20H2,1-5H3,(H,36,37)/b24-13+,25-15+,26-19+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.000590	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Chimica Biomolecolare (ICB) Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Dixon plot analysis				Eur J Med Chem 122: 326-338 (2016) Article DOI: 10.1016/j.ejmech.2016.06.036 BindingDB Entry DOI: 10.7270/Q2QJ7K8X
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM14073 ((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...) Show SMILES [#6]-[#7]-[#6@H](-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r| Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.000650	-72.4	4.5	n/a	n/a	n/a	n/a	7.4	37
Johnson & Johnson Pharmaceutical					Assay Description Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...				J Med Chem 48: 1984-2008 (2005) Article DOI: 10.1021/jm0303857 BindingDB Entry DOI: 10.7270/Q2X0658X
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of HIV1 recombinant protease L10F/L19I/K20R/L33F/E35D/M36I/R41K/F53L/I54V/L63P/H69K/A71V/T74P/I84V/L89M/L90M/I93L mutant expressed in Esch...				J Med Chem 51: 4839-43 (2008) Article DOI: 10.1021/jm8002334 BindingDB Entry DOI: 10.7270/Q24B344W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM356990 (4-(4-{[2-(4-chlorophenyl)-5-methoxy-5-methylcycloh...) Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CC[C@@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |wU:34.36,31.31,wD:34.35,t:6,(3.79,9.73,;3.02,11.06,;1.48,11.06,;2.25,9.73,;1.48,12.6,;.15,13.37,;-1.18,12.6,;-1.18,11.06,;-2.52,10.29,;-2.52,8.75,;-3.85,7.98,;-3.85,6.44,;-2.52,5.67,;-1.18,6.44,;-1.18,7.98,;-2.52,4.13,;-3.85,3.36,;-3.85,1.82,;-2.52,1.05,;-2.52,-.49,;-3.85,-1.26,;-1.18,-1.26,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-4.34,;-2.52,-5.11,;-2.52,-6.65,;-1.18,-7.42,;-1.18,-8.96,;-2.52,-9.73,;-2.52,-11.27,;-1.18,-12.04,;-1.18,-13.58,;-2.52,-14.35,;-3.29,-15.68,;-1.75,-15.68,;-3.85,-13.58,;-3.85,-12.04,;.15,-6.65,;.15,-5.11,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,1.82,;.15,1.05,;1.48,1.82,;1.48,3.36,;2.82,4.13,;4.15,3.36,;5.61,3.84,;6.52,2.59,;5.61,1.35,;4.15,1.82,;2.82,1.05,;-1.18,3.36,;.15,10.29,;-2.52,13.37,;-3.85,12.6,;-5.19,13.37,;-5.19,14.91,;-6.52,15.68,;-3.85,15.68,;-2.52,14.91,)| Show InChI InChI=1S/C47H54ClN7O8S/c1-46(57)16-12-31(13-17-46)28-50-41-11-9-38(26-42(41)55(58)59)64(60,61)52-45(56)40-10-8-36(25-43(40)63-37-24-33-15-19-49-44(33)51-29-37)54-22-20-53(21-23-54)30-34-27-47(2,62-3)18-14-39(34)32-4-6-35(48)7-5-32/h4-11,15,19,24-26,29,31,50,57H,12-14,16-18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)/t31-,46+,47?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay.				US Patent US10213433 (2019) BindingDB Entry DOI: 10.7270/Q23F4RZ6
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM189800 (US10213433, Compound 374 | US11369599, Compound 37...) Show SMILES COCC1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:49,(-10.07,6.16,;-8.53,6.16,;-7.76,4.83,;-6.22,4.83,;-5.45,3.49,;-3.91,3.49,;-3.14,4.83,;-1.6,4.83,;-.83,6.16,;.71,6.16,;1.48,4.83,;3.02,4.83,;3.79,6.16,;3.02,7.49,;1.48,7.49,;.71,8.83,;1.48,10.16,;-.83,8.83,;5.33,6.16,;5.33,7.7,;6.87,6.16,;5.33,4.62,;6.67,3.85,;8,4.62,;6.67,2.31,;8,1.54,;8,,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;-1.46,-.48,;-2.37,.77,;-1.46,2.02,;,1.54,;1.33,2.31,;6.67,-2.31,;8,-3.08,;8,-4.62,;6.67,-5.39,;6.67,-6.93,;8,-7.7,;8,-9.24,;9.34,-10.01,;10.67,-9.24,;11.49,-10.55,;12.21,-9.29,;10.67,-7.7,;9.34,-6.93,;6.67,-10.01,;6.67,-11.55,;5.33,-12.32,;4,-11.55,;2.67,-12.32,;4,-10.01,;5.33,-9.24,;5.33,-4.62,;5.33,-3.08,;-3.91,6.16,;-5.45,6.16,)| Show InChI InChI=1S/C48H56ClN7O7S/c1-48(2)18-16-36(42(27-48)34-8-10-37(49)11-9-34)30-54-20-22-55(23-21-54)38-12-14-41(45(25-38)63-39-24-35-17-19-50-46(35)52-29-39)47(57)53-64(60,61)40-13-15-43(44(26-40)56(58)59)51-28-32-4-6-33(7-5-32)31-62-3/h8-15,17,19,24-26,29,32-33,51H,4-7,16,18,20-23,27-28,30-31H2,1-3H3,(H,50,52)(H,53,57)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay.				US Patent US10213433 (2019) BindingDB Entry DOI: 10.7270/Q23F4RZ6
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM189799 (US10213433, Compound 373 | US11369599, Compound 37...) Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(=O)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| Show InChI InChI=1S/C44H47ClN8O8S/c1-44(2)13-11-31(37(26-44)29-3-5-32(45)6-4-29)28-50-15-17-51(18-16-50)33-7-9-36(40(24-33)61-34-23-30-12-14-46-41(30)47-27-34)42(54)49-62(58,59)35-8-10-38(39(25-35)53(56)57)48-43(55)52-19-21-60-22-20-52/h3-10,12,14,23-25,27H,11,13,15-22,26,28H2,1-2H3,(H,46,47)(H,48,55)(H,49,54)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay.				US Patent US10213433 (2019) BindingDB Entry DOI: 10.7270/Q23F4RZ6
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50300196 (10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....) Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23 Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	PDB Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant JAK2				J Med Chem 52: 7938-41 (2009) Checked by Author Article DOI: 10.1021/jm901383u BindingDB Entry DOI: 10.7270/Q2GF0TK0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM356989 (4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...) Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NC[C@H]4CC[C@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:32.33,29.29,wD:32.34,c:59,(2.25,13.94,;1.48,12.6,;3.02,12.6,;1.48,11.06,;.15,10.29,;-1.18,11.06,;-2.52,10.29,;-2.52,8.75,;-3.85,7.98,;-3.85,6.44,;-2.52,5.67,;-1.18,6.44,;-1.18,7.98,;-2.52,4.13,;-3.85,3.36,;-3.85,1.82,;-2.52,1.05,;-2.52,-.49,;-3.85,-1.26,;-1.18,-1.26,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-4.34,;-2.52,-5.11,;-2.52,-6.65,;-1.18,-7.42,;-1.18,-8.96,;-2.52,-9.73,;-2.52,-11.27,;-1.18,-12.04,;-1.18,-13.58,;-2.52,-14.35,;-3.29,-15.68,;-1.75,-15.68,;-3.85,-13.58,;-3.85,-12.04,;.15,-6.65,;.15,-5.11,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,1.82,;.15,1.05,;1.48,1.82,;1.48,3.36,;2.82,4.13,;4.15,3.36,;5.61,3.84,;6.52,2.59,;5.61,1.35,;4.15,1.82,;2.82,1.05,;-1.18,3.36,;-1.18,12.6,;.15,13.37,;-2.52,13.37,;-3.85,12.6,;-5.19,13.37,;-5.19,14.91,;-6.52,15.68,;-3.85,15.68,;-2.52,14.91,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56)/t30-,46-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay.				US Patent US10213433 (2019) BindingDB Entry DOI: 10.7270/Q23F4RZ6
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Gallus gallus)	BDBM50212896 (CHEMBL293146) Show SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@@H](C)COCCCC(C)(C)O Show InChI InChI=1S/C28H46O4/c1-19(18-32-15-7-13-27(3,4)31)24-11-12-25-21(8-6-14-28(24,25)5)9-10-22-16-23(29)17-26(30)20(22)2/h9-10,19,23-26,29-31H,2,6-8,11-18H2,1,3-5H3/b21-9+,22-10-/t19-,23+,24+,25-,26-,28+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement from vitamin D receptor in chick intestine: 50% displacement				Bioorg Med Chem Lett 3: 1845-1848 (1993) Article DOI: 10.1016/S0960-894X(00)80117-1 BindingDB Entry DOI: 10.7270/Q23X86JJ
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM189804 (US10213433, Compound 378 | US11369599, Compound 37...) Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay.				US Patent US10213433 (2019) BindingDB Entry DOI: 10.7270/Q23F4RZ6
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM356985 (4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...) Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NC[C@H]4CC[C@@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:32.34,29.29,wD:32.33,c:59,(2.25,13.94,;1.48,12.6,;3.02,12.6,;1.48,11.06,;.15,10.29,;-1.18,11.06,;-2.52,10.29,;-2.52,8.75,;-3.85,7.98,;-3.85,6.44,;-2.52,5.67,;-1.18,6.44,;-1.18,7.98,;-2.52,4.13,;-3.85,3.36,;-3.85,1.82,;-2.52,1.05,;-2.52,-.49,;-3.85,-1.26,;-1.18,-1.26,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-4.34,;-2.52,-5.11,;-2.52,-6.65,;-1.18,-7.42,;-1.18,-8.96,;-2.52,-9.73,;-2.52,-11.27,;-1.18,-12.04,;-1.18,-13.58,;-2.52,-14.35,;-3.29,-15.68,;-1.75,-15.68,;-3.85,-13.58,;-3.85,-12.04,;.15,-6.65,;.15,-5.11,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,1.82,;.15,1.05,;1.48,1.82,;1.48,3.36,;2.82,4.13,;4.15,3.36,;5.61,3.84,;6.52,2.59,;5.61,1.35,;4.15,1.82,;2.82,1.05,;-1.18,3.36,;-1.18,12.6,;.15,13.37,;-2.52,13.37,;-3.85,12.6,;-5.19,13.37,;-5.19,14.91,;-6.52,15.68,;-3.85,15.68,;-2.52,14.91,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56)/t30-,46+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay.				US Patent US10213433 (2019) BindingDB Entry DOI: 10.7270/Q23F4RZ6
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00147	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Antimicrob Agents Chemother 51: 3147-54 (2007) Article DOI: 10.1128/aac.00401-07 BindingDB Entry DOI: 10.7270/Q23R0WPV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM189567 (US10213433, Compound 129 | US11369599, Compound 12...) Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCN(CC4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C48H54ClF2N7O7S/c1-48(2)15-11-35(42(26-48)33-3-5-36(49)6-4-33)30-55-19-21-57(22-20-55)37-7-9-41(45(24-37)65-39-23-34-12-16-52-46(34)53-29-39)47(59)54-66(62,63)40-8-10-44(43(25-40)58(60)61)64-31-32-13-17-56(18-14-32)38(27-50)28-51/h3-10,12,16,23-25,29,32,38H,11,13-15,17-22,26-28,30-31H2,1-2H3,(H,52,53)(H,54,59)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay.				US Patent US10213433 (2019) BindingDB Entry DOI: 10.7270/Q23F4RZ6
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50093352 (CHEMBL3586678) Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1 Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method				J Med Chem 58: 5684-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00498 BindingDB Entry DOI: 10.7270/Q2Z89F53
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C (Rattus norvegicus)	BDBM14361 ((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...) Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1 Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	0.00230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LEAD GENE CO., LTD Curated by ChEMBL					Assay Description Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate				Bioorg Med Chem Lett 13: 2355-8 (2003) BindingDB Entry DOI: 10.7270/Q2CZ39CG
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50093355 (CHEMBL3586677) Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1 Show InChI InChI=1S/C20H23F2N7O2S/c1-31-15-6-14(7-23-8-15)29-5-3-16-17(10-29)32-20(26-16)27-19(30)24-4-2-13-9-28(12-25-13)11-18(21)22/h6-9,12,18H,2-5,10-11H2,1H3,(H2,24,26,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method				J Med Chem 58: 5684-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00498 BindingDB Entry DOI: 10.7270/Q2Z89F53
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50093351 (CHEMBL3585362) Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1 Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method				J Med Chem 58: 5684-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00498 BindingDB Entry DOI: 10.7270/Q2Z89F53
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50595424 (CHEMBL5172865) Show SMILES Cn1nc(cc1COc1cccc(c1)[C@@H](NC(=O)O[C@H]1CN2CCC1CC2)c1ccccc1)C(=O)OCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:42.47,wD:14.16,19.20,(.73,4.28,;.18,2.84,;-1.31,2.44,;-1.39,.91,;.04,.35,;1.01,1.55,;2.55,1.47,;3.25,.1,;4.79,.01,;5.49,-1.36,;7.02,-1.44,;7.86,-.15,;7.16,1.22,;5.63,1.3,;8,2.51,;9.54,2.43,;10.24,1.06,;9.4,-.23,;11.78,.98,;12.48,-.4,;11.64,-1.69,;12.33,-3.06,;12.41,-1.64,;13.94,-1.9,;14.01,-.48,;14.71,-1.85,;13.87,-3.14,;7.31,3.89,;5.77,3.97,;5.07,5.34,;5.91,6.63,;7.45,6.55,;8.15,5.18,;-2.69,.07,;-2.61,-1.47,;-4.06,.77,;-5.35,-.07,;-6.72,.63,;-8.01,-.2,;-9.38,.5,;-10.68,-.34,;-12.05,.36,;-13.34,-.48,;-14.71,.22,;-13.26,-2.02,;-14.55,-2.86,;-14.47,-4.39,;-13.1,-5.09,;-13.02,-6.63,;-11.81,-4.26,;-10.44,-4.96,;-9.15,-4.12,;-7.77,-4.82,;-9.23,-2.58,;-10.6,-1.88,;-11.89,-2.72,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.00398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL									J Med Chem 48: 4500-3 (2005) Article DOI: 10.1021/acs.jmedchem.2c00609 BindingDB Entry DOI: 10.7270/Q2TH8RQS
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17122 (3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...) Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCC2)c1Cl |t:31| Show InChI InChI=1S/C24H22Cl3N5O3S/c1-32(19-4-3-7-28-19)11-13-12-36-22(20(13)27)24(34)31-21-16(8-15(26)9-17(21)35-2)23(33)30-18-6-5-14(25)10-29-18/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,31,34)(H,29,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17127 (3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...) Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2SC)c1Cl |c:32| Show InChI InChI=1S/C23H20Cl3N5O3S2/c1-34-16-8-14(25)7-15(21(32)29-17-4-3-13(24)9-28-17)19(16)30-22(33)20-18(26)12(11-36-20)10-31-6-5-27-23(31)35-2/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17129 (3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...) Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2)c1Cl |c:32| Show InChI InChI=1S/C22H18Cl3N5O3S/c1-33-16-7-14(24)6-15(21(31)28-17-3-2-13(23)8-27-17)19(16)29-22(32)20-18(25)12(10-34-20)9-30-5-4-26-11-30/h2-3,6-8,10-11H,4-5,9H2,1H3,(H,29,32)(H,27,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of HIV1 recombinant protease A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay				J Med Chem 51: 4839-43 (2008) Article DOI: 10.1021/jm8002334 BindingDB Entry DOI: 10.7270/Q24B344W
					More data for this Ligand-Target Pair				3D Structure (crystal)
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)
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50214974 ((2R,3R,4S)-2-(2-chloro-6-(3-iodobenzylamino)-9H-pu...) Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C16H15ClIN5O2S/c17-16-21-13(19-5-8-2-1-3-9(18)4-8)11-14(22-16)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00483	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sahmyook University Curated by ChEMBL					Assay Description Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay				J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17136 (3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...) Show SMILES CCNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl Show InChI InChI=1S/C24H21Cl3N6O3S/c1-3-28-24-29-6-7-33(24)11-13-12-37-21(19(13)27)23(35)32-20-16(8-15(26)9-17(20)36-2)22(34)31-18-5-4-14(25)10-30-18/h4-10,12H,3,11H2,1-2H3,(H,28,29)(H,32,35)(H,30,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM50527134 (CHEMBL4471306 | US20230295213, Compound a) Show SMILES C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O)c1ccccc1F |r| Show InChI InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arcus Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal His-tagged CD73 (27 to 549 residues) expressed in HEK293 cells using AMP as substrate preincubated for 1 h...				J Med Chem 63: 3935-3955 (2020) Article DOI: 10.1021/acs.jmedchem.9b01713 BindingDB Entry DOI: 10.7270/Q2G1648T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50300196 (10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....) Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23 Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant JAK3				J Med Chem 52: 7938-41 (2009) Checked by Author Article DOI: 10.1021/jm901383u BindingDB Entry DOI: 10.7270/Q2GF0TK0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50300196 (10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....) Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23 Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant JAK3				J Med Chem 52: 7938-41 (2009) Checked by Author Article DOI: 10.1021/jm901383u BindingDB Entry DOI: 10.7270/Q2GF0TK0
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM50527134 (CHEMBL4471306 | US20230295213, Compound a) Show SMILES C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O)c1ccccc1F |r| Show InChI InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Competitive reversible inhibition of human C-terminal His6-tagged CD73 expressed in HEK293 cells using AMP as substrate preincubated with substrate f...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00525 BindingDB Entry DOI: 10.7270/Q29W0K29
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM17135 (3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...) Show SMILES CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl Show InChI InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay				J Med Chem 51: 4839-43 (2008) Article DOI: 10.1021/jm8002334 BindingDB Entry DOI: 10.7270/Q24B344W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM14065 ((2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-...) Show SMILES [#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r| Show InChI InChI=1S/C27H33N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20?,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00550	-66.9	21	n/a	n/a	n/a	n/a	7.4	37
Johnson & Johnson Pharmaceutical					Assay Description Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...				J Med Chem 48: 1984-2008 (2005) Article DOI: 10.1021/jm0303857 BindingDB Entry DOI: 10.7270/Q2X0658X
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2 (Rattus norvegicus (Rat))	BDBM50295955 (5-(((S)-Pyrrolidin-2-yl)methoxy)-3-((6-chloropyrid...) Show SMILES Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1 |r| Show InChI InChI=1S/C15H15Cl2N3O2/c16-14-4-3-11(7-19-14)22-13-6-12(8-20-15(13)17)21-9-10-2-1-5-18-10/h3-4,6-8,10,18H,1-2,5,9H2/t10-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University School of Medicine Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting				Bioorg Med Chem 17: 4367-77 (2009) Article DOI: 10.1016/j.bmc.2009.05.021 BindingDB Entry DOI: 10.7270/Q2DN453T
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17134 (4-[(2-amino-1H-imidazol-1-yl)methyl]-3-chloro-N-{4...) Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2N)c1Cl Show InChI InChI=1S/C22H17Cl3N6O3S/c1-34-15-7-13(24)6-14(20(32)29-16-3-2-12(23)8-28-16)18(15)30-21(33)19-17(25)11(10-35-19)9-31-5-4-27-22(31)26/h2-8,10H,9H2,1H3,(H2,26,27)(H,30,33)(H,28,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50093356 (CHEMBL3586676) Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CCF)cn3)sc2C1 Show InChI InChI=1S/C20H24FN7O2S/c1-30-16-8-15(9-22-10-16)28-6-3-17-18(12-28)31-20(25-17)26-19(29)23-5-2-14-11-27(7-4-21)13-24-14/h8-11,13H,2-7,12H2,1H3,(H2,23,25,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method				J Med Chem 58: 5684-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00498 BindingDB Entry DOI: 10.7270/Q2Z89F53
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM14127 (2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylami...) Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nc2ccc(cc2s1)-[#6](-[#7])=O |r| Show InChI InChI=1S/C29H36N8O4S/c1-33-21(15-17-7-3-2-4-8-17)28(41)37-14-6-10-22(37)26(40)35-20(9-5-13-34-29(31)32)24(38)27-36-19-12-11-18(25(30)39)16-23(19)42-27/h2-4,7-8,11-12,16,20-22,33H,5-6,9-10,13-15H2,1H3,(H2,30,39)(H,35,40)(H4,31,32,34)/t20?,21-,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00700	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical					Assay Description Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...				J Med Chem 48: 1984-2008 (2005) Article DOI: 10.1021/jm0303857 BindingDB Entry DOI: 10.7270/Q2X0658X
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17111 (3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...) Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl |t:31| Show InChI InChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50479982 (Aptivus | CHEBI:63628 | Tipranavir | U-140690 | US...) Show SMILES CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1 |t:15| Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by fluorescent peptide substrate based assay				Antimicrob Agents Chemother 51: 3147-54 (2007) Article DOI: 10.1128/aac.00401-07 BindingDB Entry DOI: 10.7270/Q23R0WPV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM17137 (3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...) Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2NC(C)C)c1Cl Show InChI InChI=1S/C25H23Cl3N6O3S/c1-13(2)31-25-29-6-7-34(25)11-14-12-38-22(20(14)28)24(36)33-21-17(8-16(27)9-18(21)37-3)23(35)32-19-5-4-15(26)10-30-19/h4-10,12-13H,11H2,1-3H3,(H,29,31)(H,33,36)(H,30,32,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465] (Rattus norvegicus (rat))	BDBM50085677 (4-(1,3-Dimethyl-6,7-dihydro-benzo[c]thiophen-4-yl)...) Show SMILES Cc1sc(C)c2c1CCC=C2c1cnc[nH]1 |c:10| Show InChI InChI=1S/C13H14N2S/c1-8-10-4-3-5-11(12-6-14-7-15-12)13(10)9(2)16-8/h5-7H,3-4H2,1-2H3,(H,14,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	PubMed	0.00860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity towards alpha-2D adrenergic receptor				J Med Chem 43: 765-8 (2000) BindingDB Entry DOI: 10.7270/Q2251HDX
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465] (Rattus norvegicus (rat))	BDBM50085677 (4-(1,3-Dimethyl-6,7-dihydro-benzo[c]thiophen-4-yl)...) Show SMILES Cc1sc(C)c2c1CCC=C2c1cnc[nH]1 |c:10| Show InChI InChI=1S/C13H14N2S/c1-8-10-4-3-5-11(12-6-14-7-15-12)13(10)9(2)16-8/h5-7H,3-4H2,1-2H3,(H,14,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	PubMed	0.00860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro rat alpha-2D adrenergic receptor binding using p-aminoclonidine				J Med Chem 43: 1423-6 (2001) BindingDB Entry DOI: 10.7270/Q2C828HK
					More data for this Ligand-Target Pair

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