Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50004191   

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-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)
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
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
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)	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
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	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bologna Curated by ChEMBL					Assay Description Inhibition of L-type calcium channel in Wistar rat tail artery smooth muscle cells assessed as blockade of barium-sensitive inward rectifying current...				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)
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	n/a	n/a	2.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bologna Curated by ChEMBL					Assay Description Inhibition of L-type calcium channel in Wistar rat tail artery smooth muscle cells assessed as blockade of barium-sensitive inward rectifying current...				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)	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	n/a	n/a	3.34E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bologna Curated by ChEMBL					Assay Description Inhibition of L-type calcium channel in Wistar rat tail artery smooth muscle cells assessed as blockade of barium-sensitive inward rectifying current...				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