Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50018214   

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
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406340 (CHEMBL5286018) Show SMILES CC(=O)Oc1ccc2cc(oc2c1)S(N)(=O)=O Show InChI InChI=1S/C10H9NO5S/c1-6(12)15-8-3-2-7-4-10(17(11,13)14)16-9(7)5-8/h2-5H,1H3,(H2,11,13,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Potency against histamine H1 receptor on guinea pig ileum				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406339 (CHEMBL5278448) Show SMILES NS(=O)(=O)c1cc2cc3OCOc3cc2[nH]1 Show InChI InChI=1S/C9H8N2O4S/c10-16(12,13)9-2-5-1-7-8(15-4-14-7)3-6(5)11-9/h1-3,11H,4H2,(H2,10,12,13)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Potency against histamine H1 receptor on guinea pig ileum				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406342 (CHEMBL5283146) Show SMILES NS(=O)(=O)c1cc2ccc(O)cc2o1 Show InChI InChI=1S/C8H7NO4S/c9-14(11,12)8-3-5-1-2-6(10)4-7(5)13-8/h1-4,10H,(H2,9,11,12)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Potency against histamine H1 receptor on guinea pig ileum				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406343 (CHEMBL5269320) Show SMILES COc1ccc2cc(n(c2c1)S(=O)(=O)c1ccccc1)S(N)(=O)=O Show InChI InChI=1S/C15H14N2O5S2/c1-22-12-8-7-11-9-15(23(16,18)19)17(14(11)10-12)24(20,21)13-5-3-2-4-6-13/h2-10H,1H3,(H2,16,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro inhibition of human dihydrofolate reductase				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406336 (CHEMBL5285815) Show SMILES NS(=O)(=O)c1cc2ccccc2o1 Show InChI InChI=1S/C8H7NO3S/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H2,9,10,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of dihydrofolate reductase in Candida albicans (in vitro).				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406337 (CHEMBL5271934) Show SMILES CC(C)(C)C(=O)Oc1ccc2oc(cc2c1)S(N)(=O)=O Show InChI InChI=1S/C13H15NO5S/c1-13(2,3)12(15)18-9-4-5-10-8(6-9)7-11(19-10)20(14,16)17/h4-7H,1-3H3,(H2,14,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro inhibition of human dihydrofolate reductase				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406338 (CHEMBL5274968) Show SMILES NS(=O)(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C8H8N2O2S/c9-13(11,12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H2,9,11,12)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of dihydrofolate reductase in Candida albicans (in vitro).				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406339 (CHEMBL5278448) Show SMILES NS(=O)(=O)c1cc2cc3OCOc3cc2[nH]1 Show InChI InChI=1S/C9H8N2O4S/c10-16(12,13)9-2-5-1-7-8(15-4-14-7)3-6(5)11-9/h1-3,11H,4H2,(H2,10,12,13)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of dihydrofolate reductase in Candida albicans (in vitro).				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406340 (CHEMBL5286018) Show SMILES CC(=O)Oc1ccc2cc(oc2c1)S(N)(=O)=O Show InChI InChI=1S/C10H9NO5S/c1-6(12)15-8-3-2-7-4-10(17(11,13)14)16-9(7)5-8/h2-5H,1H3,(H2,11,13,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of dihydrofolate reductase in Candida albicans (in vitro).				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406341 (CHEMBL5291299) Show SMILES NS(=O)(=O)c1cc2cc(O)ccc2[nH]1 Show InChI InChI=1S/C8H8N2O3S/c9-14(12,13)8-4-5-3-6(11)1-2-7(5)10-8/h1-4,10-11H,(H2,9,12,13)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro inhibition of human dihydrofolate reductase				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406342 (CHEMBL5283146) Show SMILES NS(=O)(=O)c1cc2ccc(O)cc2o1 Show InChI InChI=1S/C8H7NO4S/c9-14(11,12)8-3-5-1-2-6(10)4-7(5)13-8/h1-4,10H,(H2,9,11,12)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro inhibition of human dihydrofolate reductase				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406341 (CHEMBL5291299) Show SMILES NS(=O)(=O)c1cc2cc(O)ccc2[nH]1 Show InChI InChI=1S/C8H8N2O3S/c9-14(12,13)8-4-5-3-6(11)1-2-7(5)10-8/h1-4,10-11H,(H2,9,12,13)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Potency against histamine H1 receptor on guinea pig ileum				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406338 (CHEMBL5274968) Show SMILES NS(=O)(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C8H8N2O2S/c9-13(11,12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H2,9,11,12)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Potency against histamine H1 receptor on guinea pig ileum				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406337 (CHEMBL5271934) Show SMILES CC(C)(C)C(=O)Oc1ccc2oc(cc2c1)S(N)(=O)=O Show InChI InChI=1S/C13H15NO5S/c1-13(2,3)12(15)18-9-4-5-10-8(6-9)7-11(19-10)20(14,16)17/h4-7H,1-3H3,(H2,14,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of squalene synthase				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406336 (CHEMBL5285815) Show SMILES NS(=O)(=O)c1cc2ccccc2o1 Show InChI InChI=1S/C8H7NO3S/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H2,9,10,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of mevalonate kinase				Citation and Details
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50406342 (CHEMBL5283146) Show SMILES NS(=O)(=O)c1cc2ccc(O)cc2o1 Show InChI InChI=1S/C8H7NO4S/c9-14(11,12)8-3-5-1-2-6(10)4-7(5)13-8/h1-4,10H,(H2,9,11,12)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of dihydrofolate reductase in Candida albicans (in vitro).				Citation and Details
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50406343 (CHEMBL5269320) Show SMILES COc1ccc2cc(n(c2c1)S(=O)(=O)c1ccccc1)S(N)(=O)=O Show InChI InChI=1S/C15H14N2O5S2/c1-22-12-8-7-11-9-15(23(16,18)19)17(14(11)10-12)24(20,21)13-5-3-2-4-6-13/h2-10H,1H3,(H2,16,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro inhibition of human dihydrofolate reductase				Citation and Details
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50406343 (CHEMBL5269320) Show SMILES COc1ccc2cc(n(c2c1)S(=O)(=O)c1ccccc1)S(N)(=O)=O Show InChI InChI=1S/C15H14N2O5S2/c1-22-12-8-7-11-9-15(23(16,18)19)17(14(11)10-12)24(20,21)13-5-3-2-4-6-13/h2-10H,1H3,(H2,16,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of dihydrofolate reductase in Candida albicans (in vitro).				Citation and Details
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50406337 (CHEMBL5271934) Show SMILES CC(C)(C)C(=O)Oc1ccc2oc(cc2c1)S(N)(=O)=O Show InChI InChI=1S/C13H15NO5S/c1-13(2,3)12(15)18-9-4-5-10-8(6-9)7-11(19-10)20(14,16)17/h4-7H,1-3H3,(H2,14,16,17)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro inhibition of human dihydrofolate reductase				Citation and Details
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50406341 (CHEMBL5291299) Show SMILES NS(=O)(=O)c1cc2cc(O)ccc2[nH]1 Show InChI InChI=1S/C8H8N2O3S/c9-14(12,13)8-4-5-3-6(11)1-2-7(5)10-8/h1-4,10-11H,(H2,9,12,13)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro inhibition of human dihydrofolate reductase				Citation and Details
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50406338 (CHEMBL5274968) Show SMILES NS(=O)(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C8H8N2O2S/c9-13(11,12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H2,9,11,12)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of dihydrofolate reductase in Candida albicans (in vitro).				Citation and Details
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50406340 (CHEMBL5286018) Show SMILES CC(=O)Oc1ccc2cc(oc2c1)S(N)(=O)=O Show InChI InChI=1S/C10H9NO5S/c1-6(12)15-8-3-2-7-4-10(17(11,13)14)16-9(7)5-8/h2-5H,1H3,(H2,11,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of dihydrofolate reductase in Candida albicans (in vitro).				Citation and Details
					More data for this Ligand-Target Pair