Compile Data Set for Download or QSAR

Found 462 hits with Last Name = 'fu' and Initial = 'f'   

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
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)
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
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50572486 (CHEMBL4860950) Show SMILES CCCCCn1cc(C(=O)c2cccc3CC(C)(C)Cc23)c2ccccc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50572486 (CHEMBL4860950) Show SMILES CCCCCn1cc(C(=O)c2cccc3CC(C)(C)Cc23)c2ccccc12 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50353747 (CHEMBL561013 | JWH-018) Show SMILES CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12 Show InChI InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50572487 (CHEMBL4856192) Show SMILES CCCCCn1cc(C(=O)c2ccc3CC(C)(C)Cc3c2)c2ccccc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50353747 (CHEMBL561013 | JWH-018) Show SMILES CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12 Show InChI InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50572485 (CHEMBL4855206) Show SMILES CC1(C)Cc2ccc(cc2C1)C(=O)c1cn(CCCC=C)c2ccccc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	17	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 ALK				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
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50572489 (CHEMBL4877815) Show SMILES CC1(C)Cc2ccc(cc2C1)C(=O)c1cn(CCCC#C)c2ccccc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50572487 (CHEMBL4856192) Show SMILES CCCCCn1cc(C(=O)c2ccc3CC(C)(C)Cc3c2)c2ccccc12 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50572488 (CHEMBL4866238) Show SMILES Cc1c(C(=O)c2ccc3CC(C)(C)Cc3c2)c2ccccc2n1CCCC#C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S (Rattus norvegicus)	BDBM50004704 ((+)-cis-Diltiazem | (2S,3S)-5-(2-(dimethylamino)et...) Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O |r| Show InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bologna Curated by ChEMBL					Assay Description Displacement of [3H]diltiazem from L-type calcium channel in Sprague-Dawley rat cardiac myocytes by liquid scintillation counting				J Med Chem 52: 2352-62 (2009) Article DOI: 10.1021/jm801351u BindingDB Entry DOI: 10.7270/Q2MP562C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50572490 (CHEMBL4872576) Show SMILES CCCn1cc(C(=O)c2ccc3CC(C)(C)Cc3c2)c2ccccc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50572485 (CHEMBL4855206) Show SMILES CC1(C)Cc2ccc(cc2C1)C(=O)c1cn(CCCC=C)c2ccccc12 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	152	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Mast/stem cell growth factor receptor Kit (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	190	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 cKit				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
Voltage-dependent L-type calcium channel subunit alpha-1S (Rattus norvegicus)	BDBM50479923 (CHEMBL521744) Show SMILES C\C(=C\SS\C=C(\C)n1c(noc1=O)C(=O)c1ccc(Br)cc1)n1c(noc1=O)C(=O)c1ccc(Br)cc1 Show InChI InChI=1S/C24H16Br2N4O6S2/c1-13(29-21(27-35-23(29)33)19(31)15-3-7-17(25)8-4-15)11-37-38-12-14(2)30-22(28-36-24(30)34)20(32)16-5-9-18(26)10-6-16/h3-12H,1-2H3/b13-11-,14-12-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bologna Curated by ChEMBL					Assay Description Displacement of [3H]diltiazem from L-type calcium channel in Sprague-Dawley rat cardiac myocytes by liquid scintillation counting				J Med Chem 52: 2352-62 (2009) Article DOI: 10.1021/jm801351u BindingDB Entry DOI: 10.7270/Q2MP562C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50300198 (5-chloro-3-phenyl-1H-pyrrolo[2,3-b]pyridine | CHEM...) Show SMILES Clc1cnc2[nH]cc(-c3ccccc3)c2c1 Show InChI InChI=1S/C13H9ClN2/c14-10-6-11-12(8-16-13(11)15-7-10)9-4-2-1-3-5-9/h1-8H,(H,15,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	260	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
Voltage-dependent L-type calcium channel subunit alpha-1S (Rattus norvegicus)	BDBM50479922 (CHEMBL489002) Show SMILES CC1=CSC(O)(c2noc(=O)n12)c1ccc(Br)cc1 |t:1| Show InChI InChI=1S/C12H9BrN2O3S/c1-7-6-19-12(17,8-2-4-9(13)5-3-8)10-14-18-11(16)15(7)10/h2-6,17H,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bologna Curated by ChEMBL					Assay Description Displacement of [3H]diltiazem from L-type calcium channel in Sprague-Dawley rat cardiac myocytes by liquid scintillation counting				J Med Chem 52: 2352-62 (2009) Article DOI: 10.1021/jm801351u BindingDB Entry DOI: 10.7270/Q2MP562C
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50572489 (CHEMBL4877815) Show SMILES CC1(C)Cc2ccc(cc2C1)C(=O)c1cn(CCCC#C)c2ccccc12 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	325	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 2 (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)	MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	340	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 GCK				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
Voltage-dependent L-type calcium channel subunit alpha-1S (Rattus norvegicus)	BDBM50479455 (CHEMBL492668) Show SMILES CN(C)CCNC(=O)c1cc2ccccc2cc1O Show InChI InChI=1S/C15H18N2O2/c1-17(2)8-7-16-15(19)13-9-11-5-3-4-6-12(11)10-14(13)18/h3-6,9-10,18H,7-8H2,1-2H3,(H,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Displacement of [3H]diltiazem from L-type calcium channel in Sprague-Dawley rat cardiac myocytes				J Med Chem 51: 5552-65 (2008) Article DOI: 10.1021/jm800151n BindingDB Entry DOI: 10.7270/Q24T6N5H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50300197 (4-phenyl-7H-pyrrolo[2,3-d]pyrimidine | CHEMBL57897...) Show SMILES c1cc2c(ncnc2[nH]1)-c1ccccc1 Show InChI InChI=1S/C12H9N3/c1-2-4-9(5-3-1)11-10-6-7-13-12(10)15-8-14-11/h1-8H,(H,13,14,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	480	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
Voltage-dependent L-type calcium channel subunit alpha-1S (Rattus norvegicus)	BDBM50479921 (CHEMBL508166) Show SMILES CS\C=C(\C)n1c(noc1=O)C(=O)c1ccc(Br)cc1 Show InChI InChI=1S/C13H11BrN2O3S/c1-8(7-20-2)16-12(15-19-13(16)18)11(17)9-3-5-10(14)6-4-9/h3-7H,1-2H3/b8-7-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bologna Curated by ChEMBL					Assay Description Displacement of [3H]diltiazem from L-type calcium channel in Sprague-Dawley rat cardiac myocytes by liquid scintillation counting				J Med Chem 52: 2352-62 (2009) Article DOI: 10.1021/jm801351u BindingDB Entry DOI: 10.7270/Q2MP562C
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S (Rattus norvegicus)	BDBM81464 (2-[(4-chlorophenyl)-(2-pyridyl)methoxy]ethyl-dimet...) Show SMILES CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 Show InChI InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.08E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Displacement of [3H]diltiazem from L-type calcium channel in Sprague-Dawley rat cardiac myocytes				J Med Chem 51: 5552-65 (2008) Article DOI: 10.1021/jm800151n BindingDB Entry DOI: 10.7270/Q24T6N5H
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50572488 (CHEMBL4866238) Show SMILES Cc1c(C(=O)c2ccc3CC(C)(C)Cc3c2)c2ccccc2n1CCCC#C Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50572490 (CHEMBL4872576) Show SMILES CCCn1cc(C(=O)c2ccc3CC(C)(C)Cc3c2)c2ccccc12 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.56E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00442 BindingDB Entry DOI: 10.7270/Q2B56PHQ
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (RAT)	BDBM50475854 (CHEMBL386435) Show SMILES Clc1ccc(cc1)S(=O)(=O)N(C1CC1)C1CCNCC1 Show InChI InChI=1S/C14H19ClN2O2S/c15-11-1-5-14(6-2-11)20(18,19)17(12-3-4-12)13-7-9-16-10-8-13/h1-2,5-6,12-13,16H,3-4,7-10H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	3.02E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Inhibition of [3H]diltiazem binding to Sprague-Dawley rat cardiomyocytes				J Med Chem 49: 5206-16 (2006) Article DOI: 10.1021/jm0604373 BindingDB Entry DOI: 10.7270/Q2KP84W4
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S (Rattus norvegicus)	BDBM60973 ((2R)-1-(1-naphthalenyloxy)-3-(propan-2-ylamino)-2-...) Show SMILES CC(C)NC[C@@H](O)COc1cccc2ccccc12 Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	1.45E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Displacement of [3H]diltiazem from L-type calcium channel in Sprague-Dawley rat cardiac myocytes				J Med Chem 51: 5552-65 (2008) Article DOI: 10.1021/jm800151n BindingDB Entry DOI: 10.7270/Q24T6N5H
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S (Rattus norvegicus)	BDBM50479920 (CHEMBL523271) Show SMILES C[S+]([O-])\C=C(\C)n1c(noc1=O)C(=O)c1ccc(Br)cc1 Show InChI InChI=1S/C13H11BrN2O4S/c1-8(7-21(2)19)16-12(15-20-13(16)18)11(17)9-3-5-10(14)6-4-9/h3-7H,1-2H3/b8-7-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.37E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bologna Curated by ChEMBL					Assay Description Displacement of [3H]diltiazem from L-type calcium channel in Sprague-Dawley rat cardiac myocytes by liquid scintillation counting				J Med Chem 52: 2352-62 (2009) Article DOI: 10.1021/jm801351u BindingDB Entry DOI: 10.7270/Q2MP562C
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50061096 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(butane-1...) Show SMILES CCCCS(=O)(=O)N(CCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C28H37FN2O7S/c1-4-6-14-39(34,35)31(11-5-2)13-12-30-17-21(19-7-10-24-25(16-19)38-18-37-24)26(28(32)33)27(30)20-8-9-23(36-3)22(29)15-20/h7-10,15-16,21,26-27H,4-6,11-14,17-18H2,1-3H3,(H,32,33)/t21-,26-,27+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Ability to displace [125I]-ET-1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.				J Med Chem 47: 2750-60 (2004) Article DOI: 10.1021/jm031041j BindingDB Entry DOI: 10.7270/Q26T0M3J
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50146613 (5-{5-[(Z)-3-Benzo[1,3]dioxol-5-yl-3-carboxy-2-(4-m...) Show SMILES COC(=O)CCCCOc1cc(C\C(C(=O)c2ccc(OC)cc2)=C(\C(O)=O)c2ccc3OCOc3c2)cc(OC)c1OC Show InChI InChI=1S/C33H34O11/c1-38-23-11-8-21(9-12-23)31(35)24(30(33(36)37)22-10-13-25-26(18-22)44-19-43-25)15-20-16-27(39-2)32(41-4)28(17-20)42-14-6-5-7-29(34)40-3/h8-13,16-18H,5-7,14-15,19H2,1-4H3,(H,36,37)/b30-24-	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Ability to displace [125I]-ET-1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.				J Med Chem 47: 2750-60 (2004) Article DOI: 10.1021/jm031041j BindingDB Entry DOI: 10.7270/Q26T0M3J
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50145527 ((S)-5-{4-[3-(5-Fluoro-1,4,5,6-tetrahydro-pyrimidin...) Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(F)CN2)c1)C(O)=O |t:26| Show InChI InChI=1S/C24H35FN6O5/c1-16(2)15-36-24(35)29-20(22(33)34)6-7-21(32)31-10-8-30(9-11-31)19-5-3-4-18(12-19)28-23-26-13-17(25)14-27-23/h3-5,12,16-17,20H,6-11,13-15H2,1-2H3,(H,29,35)(H,33,34)(H2,26,27,28)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0550	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)				Bioorg Med Chem Lett 14: 2567-70 (2004) Article DOI: 10.1016/j.bmcl.2004.02.075 BindingDB Entry DOI: 10.7270/Q2445KWT
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50145533 ((S)-2-Benzyloxycarbonylamino-5-oxo-5-{4-[3-(4,5,6,...) Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCCN2)c1)NC(=O)OCc1ccccc1 |t:21| Show InChI InChI=1S/C28H36N6O5/c35-25(12-11-24(26(36)37)32-28(38)39-20-21-7-2-1-3-8-21)34-17-15-33(16-18-34)23-10-6-9-22(19-23)31-27-29-13-4-5-14-30-27/h1-3,6-10,19,24H,4-5,11-18,20H2,(H,32,38)(H,36,37)(H2,29,30,31)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0560	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 14: 2567-70 (2004) Article DOI: 10.1016/j.bmcl.2004.02.075 BindingDB Entry DOI: 10.7270/Q2445KWT
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50145528 ((S)-2-Benzyloxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,...) Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NC(=O)OCc1ccccc1 |t:21| Show InChI InChI=1S/C27H34N6O5/c34-24(11-10-23(25(35)36)31-27(37)38-19-20-6-2-1-3-7-20)33-16-14-32(15-17-33)22-9-4-8-21(18-22)30-26-28-12-5-13-29-26/h1-4,6-9,18,23H,5,10-17,19H2,(H,31,37)(H,35,36)(H2,28,29,30)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0580	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity was determined against human alpha IIb beta3 integrin				Bioorg Med Chem Lett 14: 2567-70 (2004) Article DOI: 10.1016/j.bmcl.2004.02.075 BindingDB Entry DOI: 10.7270/Q2445KWT
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50145530 ((S)-2-Benzyloxycarbonylamino-5-{4-[3-(5-fluoro-1,4...) Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(F)CN2)c1)NC(=O)OCc1ccccc1 |t:21| Show InChI InChI=1S/C27H33FN6O5/c28-20-16-29-26(30-17-20)31-21-7-4-8-22(15-21)33-11-13-34(14-12-33)24(35)10-9-23(25(36)37)32-27(38)39-18-19-5-2-1-3-6-19/h1-8,15,20,23H,9-14,16-18H2,(H,32,38)(H,36,37)(H2,29,30,31)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0630	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity was determined against human alpha IIb beta3 integrin				Bioorg Med Chem Lett 14: 2567-70 (2004) Article DOI: 10.1016/j.bmcl.2004.02.075 BindingDB Entry DOI: 10.7270/Q2445KWT
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50146606 ((Z)-2-Benzo[1,3]dioxol-5-yl-4-(4-methoxy-phenyl)-4...) Show SMILES CCOc1cc(C\C(C(=O)c2ccc(OC)cc2)=C(\C(O)=O)c2ccc3OCOc3c2)cc(OCC)c1OCC Show InChI InChI=1S/C31H32O9/c1-5-36-26-15-19(16-27(37-6-2)30(26)38-7-3)14-23(29(32)20-8-11-22(35-4)12-9-20)28(31(33)34)21-10-13-24-25(17-21)40-18-39-24/h8-13,15-17H,5-7,14,18H2,1-4H3,(H,33,34)/b28-23-	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.120	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Ability to displace [125I]-ET-1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.				J Med Chem 47: 2750-60 (2004) Article DOI: 10.1021/jm031041j BindingDB Entry DOI: 10.7270/Q26T0M3J
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50145526 ((S)-2-Benzyloxycarbonylamino-5-{4-[3-(5-hydroxy-1,...) Show SMILES OC1CNC(Nc2cccc(c2)N2CCN(CC2)C(=O)CC[C@H](NC(=O)OCc2ccccc2)C(O)=O)=NC1 |c:39| Show InChI InChI=1S/C27H34N6O6/c34-22-16-28-26(29-17-22)30-20-7-4-8-21(15-20)32-11-13-33(14-12-32)24(35)10-9-23(25(36)37)31-27(38)39-18-19-5-2-1-3-6-19/h1-8,15,22-23,34H,9-14,16-18H2,(H,31,38)(H,36,37)(H2,28,29,30)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)				Bioorg Med Chem Lett 14: 2567-70 (2004) Article DOI: 10.1016/j.bmcl.2004.02.075 BindingDB Entry DOI: 10.7270/Q2445KWT
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50145525 (2-Benzyloxycarbonylamino-5-{4-[3-(4,5-dihydro-1H-i...) Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCN2)c1)NC(=O)OCc1ccccc1 |t:21| Show InChI InChI=1S/C26H32N6O5/c33-23(10-9-22(24(34)35)30-26(36)37-18-19-5-2-1-3-6-19)32-15-13-31(14-16-32)21-8-4-7-20(17-21)29-25-27-11-12-28-25/h1-8,17,22H,9-16,18H2,(H,30,36)(H,34,35)(H2,27,28,29)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 14: 2567-70 (2004) Article DOI: 10.1016/j.bmcl.2004.02.075 BindingDB Entry DOI: 10.7270/Q2445KWT
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112678 ((R)-2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-meth...) Show SMILES COc1ccc(cc1)C1=C([C@H](Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:9| Show InChI InChI=1S/C27H24O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,26H,14H2,1-3H3,(H,28,29)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.190	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Ability to displace [125I]-ET-1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.				J Med Chem 47: 2750-60 (2004) Article DOI: 10.1021/jm031041j BindingDB Entry DOI: 10.7270/Q26T0M3J
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50145523 ((S)-5-Oxo-5-{4-[3-(1,4,5,6-tetrahydro-pyrimidin-2-...) Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:32| Show InChI InChI=1S/C28H38N6O5S/c1-19-16-20(2)26(21(3)17-19)40(38,39)32-24(27(36)37)8-9-25(35)34-14-12-33(13-15-34)23-7-4-6-22(18-23)31-28-29-10-5-11-30-28/h4,6-7,16-18,24,32H,5,8-15H2,1-3H3,(H,36,37)(H2,29,30,31)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity was determined against human alpha IIb beta3 integrin				Bioorg Med Chem Lett 14: 2567-70 (2004) Article DOI: 10.1016/j.bmcl.2004.02.075 BindingDB Entry DOI: 10.7270/Q2445KWT
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50146619 ((2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...) Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCCCC(C)C)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H46N2O5/c1-5-7-15-30(16-8-6-2)27(32)19-31-18-23(22-13-14-25-26(17-22)36-20-35-25)28(29(33)34)24(31)12-10-9-11-21(3)4/h13-14,17,21,23-24,28H,5-12,15-16,18-20H2,1-4H3,(H,33,34)/t23-,24+,28-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.290	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Ability to displace [125I]-ET-1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.				J Med Chem 47: 2750-60 (2004) Article DOI: 10.1021/jm031041j BindingDB Entry DOI: 10.7270/Q26T0M3J
					More data for this Ligand-Target Pair
Neprilysin (Homo sapiens (Human))	BDBM153128 (US8993631, 36) Show SMILES C[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H24ClNO5/c1-14(22(28)29)11-19(24-20(25)9-10-21(26)27)12-15-5-7-16(8-6-15)17-3-2-4-18(23)13-17/h2-8,13-14,19H,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t14-,19+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...				ACS Med Chem Lett 11: 188-194 (2020) Article DOI: 10.1021/acsmedchemlett.9b00578 BindingDB Entry DOI: 10.7270/Q2C82DK4
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50145522 ((S)-5-{4-[3-(5-Hydroxy-1,4,5,6-tetrahydro-pyrimidi...) Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(O)CN2)c1)C(O)=O |t:26| Show InChI InChI=1S/C24H36N6O6/c1-16(2)15-36-24(35)28-20(22(33)34)6-7-21(32)30-10-8-29(9-11-30)18-5-3-4-17(12-18)27-23-25-13-19(31)14-26-23/h3-5,12,16,19-20,31H,6-11,13-15H2,1-2H3,(H,28,35)(H,33,34)(H2,25,26,27)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity was determined against human alpha IIb beta3 integrin				Bioorg Med Chem Lett 14: 2567-70 (2004) Article DOI: 10.1016/j.bmcl.2004.02.075 BindingDB Entry DOI: 10.7270/Q2445KWT
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50444550 (CHEMBL3099704) Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N |r| Show InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10-19(20)21-4-2-1-3-18-13-24-14-25(18)21/h5-11,13-14,21H,1-4H2/t21-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assay				ACS Med Chem Lett 4: 1203-7 (2013) Article DOI: 10.1021/ml400324c BindingDB Entry DOI: 10.7270/Q2NZ8938
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Rattus norvegicus)	BDBM50444550 (CHEMBL3099704) Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N |r| Show InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10-19(20)21-4-2-1-3-18-13-24-14-25(18)21/h5-11,13-14,21H,1-4H2/t21-/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of rat recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assay				ACS Med Chem Lett 4: 1203-7 (2013) Article DOI: 10.1021/ml400324c BindingDB Entry DOI: 10.7270/Q2NZ8938
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50051007 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...) Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Ability to displace [125I]-ET-1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.				J Med Chem 47: 2750-60 (2004) Article DOI: 10.1021/jm031041j BindingDB Entry DOI: 10.7270/Q26T0M3J
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50145529 ((S)-2-Isobutoxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,...) Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:26| Show InChI InChI=1S/C24H36N6O5/c1-17(2)16-35-24(34)28-20(22(32)33)7-8-21(31)30-13-11-29(12-14-30)19-6-3-5-18(15-19)27-23-25-9-4-10-26-23/h3,5-6,15,17,20H,4,7-14,16H2,1-2H3,(H,28,34)(H,32,33)(H2,25,26,27)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity was determined against human alpha IIb beta3 integrin				Bioorg Med Chem Lett 14: 2567-70 (2004) Article DOI: 10.1016/j.bmcl.2004.02.075 BindingDB Entry DOI: 10.7270/Q2445KWT
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50145532 ((S)-5-{4-[3-(5,5-Dimethyl-1,4,5,6-tetrahydro-pyrim...) Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(C)(C)CN2)c1)C(O)=O |t:26| Show InChI InChI=1S/C26H40N6O5/c1-18(2)15-37-25(36)30-21(23(34)35)8-9-22(33)32-12-10-31(11-13-32)20-7-5-6-19(14-20)29-24-27-16-26(3,4)17-28-24/h5-7,14,18,21H,8-13,15-17H2,1-4H3,(H,30,36)(H,34,35)(H2,27,28,29)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)				Bioorg Med Chem Lett 14: 2567-70 (2004) Article DOI: 10.1016/j.bmcl.2004.02.075 BindingDB Entry DOI: 10.7270/Q2445KWT
					More data for this Ligand-Target Pair

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