Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50005088   

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
Adenylate cyclase type 5 (Rattus norvegicus)	BDBM50032523 ((6aR,12bS)-4-Methyl-5,6,6a,7,8,12b-hexahydro-benzo...) Show SMILES Cc1cccc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc12 Show InChI InChI=1S/C18H19NO2/c1-10-3-2-4-12-14(10)9-19-15-6-5-11-7-16(20)17(21)8-13(11)18(12)15/h2-4,7-8,15,18-21H,5-6,9H2,1H3/t15-,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	151	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate				J Med Chem 38: 3062-70 (1995) BindingDB Entry DOI: 10.7270/Q2JD4VTB
					More data for this Ligand-Target Pair
Adenylate cyclase type 5 (Rattus norvegicus)	BDBM50032520 ((6aR,12bS)-3-Methyl-5,6,6a,7,8,12b-hexahydro-benzo...) Show SMILES Cc1ccc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc2c1 Show InChI InChI=1S/C18H19NO2/c1-10-2-4-13-12(6-10)9-19-15-5-3-11-7-16(20)17(21)8-14(11)18(13)15/h2,4,6-8,15,18-21H,3,5,9H2,1H3/t15-,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	134	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate				J Med Chem 38: 3062-70 (1995) BindingDB Entry DOI: 10.7270/Q2JD4VTB
					More data for this Ligand-Target Pair
Adenylate cyclase type 5 (Rattus norvegicus)	BDBM50010686 ((6aR,12bS)-10,11-Dihydroxy-5,6,6a,7,8,12b-hexahydr...) Show SMILES Oc1cc2CC[C@H]3NCc4ccccc4[C@@H]3c2cc1O Show InChI InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	141	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate				J Med Chem 38: 3062-70 (1995) BindingDB Entry DOI: 10.7270/Q2JD4VTB
					More data for this Ligand-Target Pair
Adenylate cyclase type 5 (Rattus norvegicus)	BDBM50010684 ((6aR,12bS)-6-Propyl-5,6,6a,7,8,12b-hexahydro-benzo...) Show SMILES CCCN1Cc2ccccc2[C@H]2[C@H]1CCc1cc(O)c(O)cc21 Show InChI InChI=1S/C20H23NO2/c1-2-9-21-12-14-5-3-4-6-15(14)20-16-11-19(23)18(22)10-13(16)7-8-17(20)21/h3-6,10-11,17,20,22-23H,2,7-9,12H2,1H3/t17-,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>10	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate				J Med Chem 38: 3062-70 (1995) BindingDB Entry DOI: 10.7270/Q2JD4VTB
					More data for this Ligand-Target Pair
Adenylate cyclase type 5 (Rattus norvegicus)	BDBM50032517 ((6aR,12bS)-2-Ethyl-5,6,6a,7,8,12b-hexahydro-benzo[...) Show SMILES CCc1ccc2CN[C@@H]3CCc4cc(O)c(O)cc4[C@H]3c2c1 Show InChI InChI=1S/C19H21NO2/c1-2-11-3-4-13-10-20-16-6-5-12-8-17(21)18(22)9-15(12)19(16)14(13)7-11/h3-4,7-9,16,19-22H,2,5-6,10H2,1H3/t16-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	610	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate				J Med Chem 38: 3062-70 (1995) BindingDB Entry DOI: 10.7270/Q2JD4VTB
					More data for this Ligand-Target Pair
Adenylate cyclase type 5 (Rattus norvegicus)	BDBM50032518 ((6aR,12bS)-3-Methyl-6-propyl-5,6,6a,7,8,12b-hexahy...) Show SMILES CCCN1Cc2cc(C)ccc2[C@H]2[C@H]1CCc1cc(O)c(O)cc21 Show InChI InChI=1S/C21H25NO2/c1-3-8-22-12-15-9-13(2)4-6-16(15)21-17-11-20(24)19(23)10-14(17)5-7-18(21)22/h4,6,9-11,18,21,23-24H,3,5,7-8,12H2,1-2H3/t18-,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate				J Med Chem 38: 3062-70 (1995) BindingDB Entry DOI: 10.7270/Q2JD4VTB
					More data for this Ligand-Target Pair
Adenylate cyclase type 5 (Rattus norvegicus)	BDBM50032516 ((6aR,12bS)-4-Methyl-6-propyl-5,6,6a,7,8,12b-hexahy...) Show SMILES CCCN1Cc2c(C)cccc2[C@H]2[C@H]1CCc1cc(O)c(O)cc21 Show InChI InChI=1S/C21H25NO2/c1-3-9-22-12-17-13(2)5-4-6-15(17)21-16-11-20(24)19(23)10-14(16)7-8-18(21)22/h4-6,10-11,18,21,23-24H,3,7-9,12H2,1-2H3/t18-,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	333	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate				J Med Chem 38: 3062-70 (1995) BindingDB Entry DOI: 10.7270/Q2JD4VTB
					More data for this Ligand-Target Pair
Adenylate cyclase type 5 (Rattus norvegicus)	BDBM50032521 ((6aR,12bS)-5,6,6a,7,8,12b-Hexahydro-benzo[a]phenan...) Show SMILES Oc1ccc2CN[C@@H]3CCc4cc(O)c(O)cc4[C@H]3c2c1 Show InChI InChI=1S/C17H17NO3/c19-11-3-1-10-8-18-14-4-2-9-5-15(20)16(21)7-13(9)17(14)12(10)6-11/h1,3,5-7,14,17-21H,2,4,8H2/t14-,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	148	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate				J Med Chem 38: 3062-70 (1995) BindingDB Entry DOI: 10.7270/Q2JD4VTB
					More data for this Ligand-Target Pair
Adenylate cyclase type 5 (Rattus norvegicus)	BDBM50032522 ((6aR,12bS)-2-Methyl-5,6,6a,7,8,12b-hexahydro-benzo...) Show SMILES Cc1ccc2CN[C@@H]3CCc4cc(O)c(O)cc4[C@H]3c2c1 Show InChI InChI=1S/C18H19NO2/c1-10-2-3-12-9-19-15-5-4-11-7-16(20)17(21)8-14(11)18(15)13(12)6-10/h2-3,6-8,15,18-21H,4-5,9H2,1H3/t15-,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	114	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate				J Med Chem 38: 3062-70 (1995) BindingDB Entry DOI: 10.7270/Q2JD4VTB
					More data for this Ligand-Target Pair
Adenylate cyclase type 5 (Rattus norvegicus)	BDBM50032524 ((6aR,12bS)-5,6,6a,7,8,12b-Hexahydro-benzo[a]phenan...) Show SMILES Oc1ccc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc2c1 Show InChI InChI=1S/C17H17NO3/c19-11-2-3-12-10(5-11)8-18-14-4-1-9-6-15(20)16(21)7-13(9)17(12)14/h2-3,5-7,14,17-21H,1,4,8H2/t14-,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	130	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate				J Med Chem 38: 3062-70 (1995) BindingDB Entry DOI: 10.7270/Q2JD4VTB
					More data for this Ligand-Target Pair
Adenylate cyclase type 5 (Rattus norvegicus)	BDBM50032519 ((6aR,12bS)-2-Phenyl-5,6,6a,7,8,12b-hexahydro-benzo...) Show SMILES Oc1cc2CC[C@H]3NCc4ccc(cc4[C@@H]3c2cc1O)-c1ccccc1 Show InChI InChI=1S/C23H21NO2/c25-21-11-16-8-9-20-23(19(16)12-22(21)26)18-10-15(6-7-17(18)13-24-20)14-4-2-1-3-5-14/h1-7,10-12,20,23-26H,8-9,13H2/t20-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate				J Med Chem 38: 3062-70 (1995) BindingDB Entry DOI: 10.7270/Q2JD4VTB
					More data for this Ligand-Target Pair