Compile Data Set for Download or QSAR

Found 12 hits of ki data for polymerid = 5883   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis in presence of 1.5 mM NADP+				J Med Chem 57: 449-61 (2014) Article DOI: 10.1021/jm401508p BindingDB Entry DOI: 10.7270/Q2VT1TKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Non-competitive inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis in presence of 100 to 500 uM NADP+				J Med Chem 57: 449-61 (2014) Article DOI: 10.1021/jm401508p BindingDB Entry DOI: 10.7270/Q2VT1TKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	200	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Indiana University Research and Technology Corporation US Patent					Assay Description IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...				US Patent US9320722 (2016) BindingDB Entry DOI: 10.7270/Q2V69HGB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	200	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Indiana University Research and Technology Corporation US Patent					Assay Description IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...				US Patent US9320722 (2016) BindingDB Entry DOI: 10.7270/Q2V69HGB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human wild-type ALDH3A1-mediated benzaldehyde oxidation				J Med Chem 57: 449-61 (2014) Article DOI: 10.1021/jm401508p BindingDB Entry DOI: 10.7270/Q2VT1TKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50585957 (CHEMBL5076191) Show SMILES CCN(CC)c1ccc(C=O)cc1[N+]([O-])=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Competitive inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 using 4-NBA and NADP+ as substrate by Michaelis-Menten based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01367 BindingDB Entry DOI: 10.7270/Q22Z19FT
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50585956 (CHEMBL5082977) Show SMILES CCCN(CCC)c1ccc(C=O)cc1[N+]([O-])=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Competitive inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 using 4-NBA and NADP+ as substrate by Michaelis-Menten based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01367 BindingDB Entry DOI: 10.7270/Q22Z19FT
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50448790 (CHEMBL3128208) Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1 Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50448790 (CHEMBL3128208) Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1 Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM109210 (CB29) Show SMILES CC(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)S(C)(=O)=O)cc1 Show InChI InChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4.70E+3	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)					Assay Description To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...				Chembiochem 15: 701-712 (2014) Article DOI: 10.1002/cbic.201300625 BindingDB Entry DOI: 10.7270/Q2V986PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)