Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase, cytosolic 1' AND taxid = 10116   

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, cytosolic 1 (Rattus norvegicus)	BDBM50292380 (10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-b...) Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1(c2ccc3C(=O)c4cc(CO)cc(O)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 |r| Show InChI InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, cytosolic 1 (Rattus norvegicus)	BDBM50292380 (10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-b...) Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1(c2ccc3C(=O)c4cc(CO)cc(O)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 |r| Show InChI InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, cytosolic 1 (Rattus norvegicus)	BDBM50085551 (1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...) Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, cytosolic 1 (Rattus norvegicus)	BDBM50292381 (CHEMBL518845 | aloenin) Show SMILES COc1cc(oc(=O)c1)-c1c(C)cc(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16+,17-,18+,19+/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, cytosolic 1 (Rattus norvegicus)	BDBM50172756 (Benzyl-methyl-prop-2-ynyl-amine | CHEMBL673 | Euto...) Show SMILES CN(CC#C)Cc1ccccc1 Show InChI InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents	Article	n/a	n/a	3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair