Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50008689   

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 N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076117 (Benzoic acid 4-{(S)-2-tert-butylcarbamoyl-2-[(S)-2...) Show SMILES CC(C)C[C@H](N(C)C1CCCCC1)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C33H47N3O4/c1-23(2)21-29(36(6)26-15-11-8-12-16-26)31(38)34-28(30(37)35-33(3,4)5)22-24-17-19-27(20-18-24)40-32(39)25-13-9-7-10-14-25/h7,9-10,13-14,17-20,23,26,28-29H,8,11-12,15-16,21-22H2,1-6H3,(H,34,38)(H,35,37)/t28-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076108 (Benzoic acid 4-{(S)-2-tert-butylcarbamoyl-2-[(S)-2...) Show SMILES CCCCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C31H45N3O4/c1-8-9-19-34(7)27(20-22(2)3)29(36)32-26(28(35)33-31(4,5)6)21-23-15-17-25(18-16-23)38-30(37)24-13-11-10-12-14-24/h10-18,22,26-27H,8-9,19-21H2,1-7H3,(H,32,36)(H,33,35)/t26-,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076112 (Benzoic acid 4-((S)-2-tert-butylcarbamoyl-2-{(S)-4...) Show SMILES CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C32H47N3O4/c1-22(2)18-19-35(8)28(20-23(3)4)30(37)33-27(29(36)34-32(5,6)7)21-24-14-16-26(17-15-24)39-31(38)25-12-10-9-11-13-25/h9-17,22-23,27-28H,18-21H2,1-8H3,(H,33,37)(H,34,36)/t27-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076106 (Benzoic acid 4-((S)-2-{(S)-2-[(azepane-1-carbonyl)...) Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C Show InChI InChI=1S/C33H45N3O6/c1-23(2)21-27(35-32(40)36-19-11-6-7-12-20-36)29(37)34-28(31(39)42-33(3,4)5)22-24-15-17-26(18-16-24)41-30(38)25-13-9-8-10-14-25/h8-10,13-18,23,27-28H,6-7,11-12,19-22H2,1-5H3,(H,34,37)(H,35,40)/t27-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076110 (Benzoic acid 4-{(S)-2-tert-butylcarbamoyl-2-[(S)-2...) Show SMILES CC(C)C[C@H](N(C)CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C31H45N3O4/c1-21(2)18-27(34(8)20-22(3)4)29(36)32-26(28(35)33-31(5,6)7)19-23-14-16-25(17-15-23)38-30(37)24-12-10-9-11-13-24/h9-17,21-22,26-27H,18-20H2,1-8H3,(H,32,36)(H,33,35)/t26-,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076101 (Benzoic acid 4-((S)-2-tert-butylcarbamoyl-2-{(S)-2...) Show SMILES CC(C)C[C@H](N(C)CCC(C)(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C33H49N3O4/c1-23(2)21-28(36(9)20-19-32(3,4)5)30(38)34-27(29(37)35-33(6,7)8)22-24-15-17-26(18-16-24)40-31(39)25-13-11-10-12-14-25/h10-18,23,27-28H,19-22H2,1-9H3,(H,34,38)(H,35,37)/t27-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076111 (Benzoic acid 4-((S)-2-{(S)-2-[(azepane-1-carbonyl)...) Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C33H46N4O5/c1-23(2)21-27(35-32(41)37-19-11-6-7-12-20-37)29(38)34-28(30(39)36-33(3,4)5)22-24-15-17-26(18-16-24)42-31(40)25-13-9-8-10-14-25/h8-10,13-18,23,27-28H,6-7,11-12,19-22H2,1-5H3,(H,34,38)(H,35,41)(H,36,39)/t27-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076115 (Benzoic acid 4-{(S)-2-tert-butylcarbamoyl-2-[(S)-2...) Show SMILES CC(C)C[C@H](N(C)CC1CCCCC1)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C34H49N3O4/c1-24(2)21-30(37(6)23-26-13-9-7-10-14-26)32(39)35-29(31(38)36-34(3,4)5)22-25-17-19-28(20-18-25)41-33(40)27-15-11-8-12-16-27/h8,11-12,15-20,24,26,29-30H,7,9-10,13-14,21-23H2,1-6H3,(H,35,39)(H,36,38)/t29-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076100 (Benzoic acid 4-[(S)-2-tert-butylcarbamoyl-2-((S)-4...) Show SMILES CC(C)C[C@H](N1CCCCC1)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C31H43N3O4/c1-22(2)20-27(34-18-10-7-11-19-34)29(36)32-26(28(35)33-31(3,4)5)21-23-14-16-25(17-15-23)38-30(37)24-12-8-6-9-13-24/h6,8-9,12-17,22,26-27H,7,10-11,18-21H2,1-5H3,(H,32,36)(H,33,35)/t26-,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076114 (Benzoic acid 4-{(S)-2-tert-butylcarbamoyl-2-[(S)-2...) Show SMILES CCC(C)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C31H45N3O4/c1-9-22(4)34(8)27(19-21(2)3)29(36)32-26(28(35)33-31(5,6)7)20-23-15-17-25(18-16-23)38-30(37)24-13-11-10-12-14-24/h10-18,21-22,26-27H,9,19-20H2,1-8H3,(H,32,36)(H,33,35)/t22?,26-,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076116 (Benzoic acid 4-((S)-2-tert-butylcarbamoyl-2-{(S)-2...) Show SMILES CC(C)C[C@H](N(C)CCC(C)O)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C31H45N3O5/c1-21(2)19-27(34(7)18-17-22(3)35)29(37)32-26(28(36)33-31(4,5)6)20-23-13-15-25(16-14-23)39-30(38)24-11-9-8-10-12-24/h8-16,21-22,26-27,35H,17-20H2,1-7H3,(H,32,37)(H,33,36)/t22?,26-,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076102 (Benzoic acid 4-[(S)-2-tert-butylcarbamoyl-2-((S)-2...) Show SMILES CC(C)C[C@H](N(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C28H39N3O4/c1-19(2)17-24(31(6)7)26(33)29-23(25(32)30-28(3,4)5)18-20-13-15-22(16-14-20)35-27(34)21-11-9-8-10-12-21/h8-16,19,23-24H,17-18H2,1-7H3,(H,29,33)(H,30,32)/t23-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076104 (Benzoic acid 4-[(S)-2-tert-butylcarbamoyl-2-((S)-4...) Show SMILES CN[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C27H37N3O4/c1-18(2)16-22(28-6)24(31)29-23(25(32)30-27(3,4)5)17-19-12-14-21(15-13-19)34-26(33)20-10-8-7-9-11-20/h7-15,18,22-23,28H,16-17H2,1-6H3,(H,29,31)(H,30,32)/t22-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076107 (Benzoic acid 4-{(S)-2-tert-butylcarbamoyl-2-[(S)-2...) Show SMILES CC(C)C[C@H](N(C)C(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C30H43N3O4/c1-20(2)18-26(33(8)21(3)4)28(35)31-25(27(34)32-30(5,6)7)19-22-14-16-24(17-15-22)37-29(36)23-12-10-9-11-13-23/h9-17,20-21,25-26H,18-19H2,1-8H3,(H,31,35)(H,32,34)/t25-,26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076105 (Benzoic acid 4-((S)-2-tert-butylcarbamoyl-2-{(S)-4...) Show SMILES CC(C)C[C@H](N(C)C1CCOCC1)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C32H45N3O5/c1-22(2)20-28(35(6)25-16-18-39-19-17-25)30(37)33-27(29(36)34-32(3,4)5)21-23-12-14-26(15-13-23)40-31(38)24-10-8-7-9-11-24/h7-15,22,25,27-28H,16-21H2,1-6H3,(H,33,37)(H,34,36)/t27-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076103 (Benzoic acid 4-[(S)-2-((S)-2-amino-4-methyl-pentan...) Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C26H35N3O4/c1-17(2)15-21(27)23(30)28-22(24(31)29-26(3,4)5)16-18-11-13-20(14-12-18)33-25(32)19-9-7-6-8-10-19/h6-14,17,21-22H,15-16,27H2,1-5H3,(H,28,30)(H,29,31)/t21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076113 (Benzoic acid 4-{(S)-2-tert-butylcarbamoyl-2-[(S)-2...) Show SMILES CCOC(=O)CN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C31H43N3O6/c1-8-39-27(35)20-34(7)26(18-21(2)3)29(37)32-25(28(36)33-31(4,5)6)19-22-14-16-24(17-15-22)40-30(38)23-12-10-9-11-13-23/h9-17,21,25-26H,8,18-20H2,1-7H3,(H,32,37)(H,33,36)/t25-,26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B (Homo sapiens (Human))	BDBM50076109 (Benzoic acid 4-[(S)-2-tert-butylcarbamoyl-2-((S)-4...) Show SMILES CC(C)C[C@H](N1CCOCC1)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C Show InChI InChI=1S/C30H41N3O5/c1-21(2)19-26(33-15-17-37-18-16-33)28(35)31-25(27(34)32-30(3,4)5)20-22-11-13-24(14-12-22)38-29(36)23-9-7-6-8-10-23/h6-14,21,25-26H,15-20H2,1-5H3,(H,31,35)(H,32,34)/t25-,26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells				Bioorg Med Chem Lett 9: 907-12 (1999) BindingDB Entry DOI: 10.7270/Q2D799MZ
					More data for this Ligand-Target Pair