Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50036014   

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
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002644 (2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...) Show SMILES CC(C)OC(=[OH+])C1=C(C)N=C(C)C(C1c1ccccc1[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O |w:23.25,c:6,t:9| Show InChI InChI=1S/C26H25N3O9S/c1-14(2)38-26(32)22-16(4)27-15(3)21(23(22)17-9-5-7-11-19(17)29(33)34)25(31)37-13-28-24(30)18-10-6-8-12-20(18)39(28,35)36/h5-12,14,23,31H,13H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002628 (4-(2,3-Dichloro-phenyl)-2,6-dimethyl-1,4-dihydro-p...) Show SMILES COCCOC(=O)C1C(C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)=C(C)N=C1C)c1cccc(Cl)c1Cl |c:30,t:27| Show InChI InChI=1S/C26H24Cl2N2O8S/c1-14-20(25(32)37-12-11-36-3)22(17-8-6-9-18(27)23(17)28)21(15(2)29-14)26(33)38-13-30-24(31)16-7-4-5-10-19(16)39(30,34)35/h4-10,20,22H,11-13H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50336640 ((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...) Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O |c:13,t:10| Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,13,15H,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002603 (2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...) Show SMILES CCOC(=[OH+])C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O |w:22.24,c:5,t:8| Show InChI InChI=1S/C25H23N3O9S/c1-4-36-24(30)20-14(2)26-15(3)21(22(20)16-8-7-9-17(12-16)28(32)33)25(31)37-13-27-23(29)18-10-5-6-11-19(18)38(27,34)35/h5-12,22,31H,4,13H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002613 (2,6-Dimethyl-4-(2-trifluoromethyl-phenyl)-1,4-dihy...) Show SMILES CC1=NC(C)=C(C(C1C(=O)OCC1CCCCO1)c1ccccc1C(F)(F)F)C(=O)OCN1C(=O)c2ccccc2S1(=O)=O |c:4,t:1| Show InChI InChI=1S/C30H29F3N2O8S/c1-17-24(28(37)42-15-19-9-7-8-14-41-19)26(20-10-3-5-12-22(20)30(31,32)33)25(18(2)34-17)29(38)43-16-35-27(36)21-11-4-6-13-23(21)44(35,39)40/h3-6,10-13,19,24,26H,7-9,14-16H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002607 (4-(2,3-Dichloro-phenyl)-2,6-dimethyl-1,4-dihydro-p...) Show SMILES COC(=O)C1C(C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)=C(C)N=C1C)c1cccc(Cl)c1Cl |c:27,t:24| Show InChI InChI=1S/C24H20Cl2N2O7S/c1-12-18(23(30)34-3)20(15-8-6-9-16(25)21(15)26)19(13(2)27-12)24(31)35-11-28-22(29)14-7-4-5-10-17(14)36(28,32)33/h4-10,18,20H,11H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002626 (2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...) Show SMILES COCCOC(=[OH+])C1=C(C)N=C(C)C(C1c1ccccc1[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O |w:24.26,c:7,t:10| Show InChI InChI=1S/C26H25N3O10S/c1-15-21(25(31)38-13-12-37-3)23(17-8-4-6-10-19(17)29(33)34)22(16(2)27-15)26(32)39-14-28-24(30)18-9-5-7-11-20(18)40(28,35)36/h4-11,23,32H,12-14H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002600 (2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...) Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(c1)[N+]([O-])=O)C(=[OH+])OC(C)(C)C |w:8.9,c:4,t:1| Show InChI InChI=1S/C27H27N3O9S/c1-15-21(25(32)38-14-29-24(31)19-11-6-7-12-20(19)40(29,36)37)23(17-9-8-10-18(13-17)30(34)35)22(16(2)28-15)26(33)39-27(3,4)5/h6-13,23,32H,14H2,1-5H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002643 (4-(2-Chloro-phenyl)-2,6-dimethyl-1,4-dihydro-pyrid...) Show SMILES CC1=NC(C)=C(C(C1C(=O)OCC1CCCO1)c1ccccc1Cl)C(=O)OCN1C(=O)c2ccccc2S1(=O)=O |c:4,t:1| Show InChI InChI=1S/C28H27ClN2O8S/c1-16-23(27(33)38-14-18-8-7-13-37-18)25(19-9-3-5-11-21(19)29)24(17(2)30-16)28(34)39-15-31-26(32)20-10-4-6-12-22(20)40(31,35)36/h3-6,9-12,18,23,25H,7-8,13-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002635 (2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...) Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(c1)[N+]([O-])=O)C(=[OH+])OCC1CCCCO1 |w:8.9,c:4,t:1| Show InChI InChI=1S/C29H29N3O10S/c1-17-24(28(34)41-15-21-10-5-6-13-40-21)26(19-8-7-9-20(14-19)32(36)37)25(18(2)30-17)29(35)42-16-31-27(33)22-11-3-4-12-23(22)43(31,38)39/h3-4,7-9,11-12,14,21,26,35H,5-6,10,13,15-16H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002621 (2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...) Show SMILES COC(=[OH+])C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O |w:21.23,c:4,t:7| Show InChI InChI=1S/C24H21N3O9S/c1-13-19(23(29)35-3)21(15-7-6-8-16(11-15)27(31)32)20(14(2)25-13)24(30)36-12-26-22(28)17-9-4-5-10-18(17)37(26,33)34/h4-11,21,30H,12H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002631 (2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...) Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(c1)[N+]([O-])=O)C(=[OH+])OCC1CCCO1 |w:8.9,c:4,t:1| Show InChI InChI=1S/C28H27N3O10S/c1-16-23(27(33)40-14-20-9-6-12-39-20)25(18-7-5-8-19(13-18)31(35)36)24(17(2)29-16)28(34)41-15-30-26(32)21-10-3-4-11-22(21)42(30,37)38/h3-5,7-8,10-11,13,20,25,34H,6,9,12,14-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002580 (2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...) Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1[N+]([O-])=O)C(=[OH+])OCC1CCCCO1 |w:8.9,c:4,t:1| Show InChI InChI=1S/C29H29N3O10S/c1-17-24(28(34)41-15-19-9-7-8-14-40-19)26(20-10-3-5-12-22(20)32(36)37)25(18(2)30-17)29(35)42-16-31-27(33)21-11-4-6-13-23(21)43(31,38)39/h3-6,10-13,19,26,35H,7-9,14-16H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002589 (2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...) Show SMILES COC(=[OH+])C1=C(C)N=C(C)C(C1c1ccccc1[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O |w:21.23,c:4,t:7| Show InChI InChI=1S/C24H21N3O9S/c1-13-19(23(29)35-3)21(15-8-4-6-10-17(15)27(31)32)20(14(2)25-13)24(30)36-12-26-22(28)16-9-5-7-11-18(16)37(26,33)34/h4-11,21,30H,12H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002604 (2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...) Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1[N+]([O-])=O)C(=[OH+])OCC1CCCO1 |w:8.9,c:4,t:1| Show InChI InChI=1S/C28H27N3O10S/c1-16-23(27(33)40-14-18-8-7-13-39-18)25(19-9-3-5-11-21(19)31(35)36)24(17(2)29-16)28(34)41-15-30-26(32)20-10-4-6-12-22(20)42(30,37)38/h3-6,9-12,18,25,34H,7-8,13-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C (Oryctolagus cuniculus)	BDBM50002637 (2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...) Show SMILES CCCOC(=[OH+])C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O |w:23.25,c:6,t:9| Show InChI InChI=1S/C26H25N3O9S/c1-4-12-37-25(31)21-15(2)27-16(3)22(23(21)17-8-7-9-18(13-17)29(33)34)26(32)38-14-28-24(30)19-10-5-6-11-20(19)39(28,35)36/h5-11,13,23,32H,4,12,14H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Alter, S.A. Curated by ChEMBL					Assay Description Blockade of calcium-evoked contractions in depolarized aortic strips				J Med Chem 35: 2407-14 (1992) BindingDB Entry DOI: 10.7270/Q2BV7H7B
					More data for this Ligand-Target Pair