Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50010422   

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))	BDBM50538688 (CHEMBL4642789) Show SMILES COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C21H16N2O2/c1-25-21(24)17-11-9-15(10-12-17)18-8-5-13-23-14-19(22-20(18)23)16-6-3-2-4-7-16/h2-14H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50538688 (CHEMBL4642789) Show SMILES COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C21H16N2O2/c1-25-21(24)17-11-9-15(10-12-17)18-8-5-13-23-14-19(22-20(18)23)16-6-3-2-4-7-16/h2-14H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant ALDH1A2 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50538685 (CHEMBL4644541) Show SMILES Clc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	8.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50538685 (CHEMBL4644541) Show SMILES Clc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	2.76E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant ALDH1A2 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50538688 (CHEMBL4642789) Show SMILES COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C21H16N2O2/c1-25-21(24)17-11-9-15(10-12-17)18-8-5-13-23-14-19(22-20(18)23)16-6-3-2-4-7-16/h2-14H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.95E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant ALDH1A1 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50538685 (CHEMBL4644541) Show SMILES Clc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	1.68E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant ALDH1A1 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50538688 (CHEMBL4642789) Show SMILES COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C21H16N2O2/c1-25-21(24)17-11-9-15(10-12-17)18-8-5-13-23-14-19(22-20(18)23)16-6-3-2-4-7-16/h2-14H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	660	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50538690 (CHEMBL4645309) Show SMILES COc1cccc(c1)-c1cn2cccc(-c3ccc(Cl)cc3)c2n1 Show InChI InChI=1S/C20H15ClN2O/c1-24-17-5-2-4-15(12-17)19-13-23-11-3-6-18(20(23)22-19)14-7-9-16(21)10-8-14/h2-13H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50527781 (CHEMBL4456676) Show SMILES c1c(nc2ccc(cn12)-c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50538685 (CHEMBL4644541) Show SMILES Clc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50538687 (CHEMBL4637120) Show SMILES Fc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C19H13FN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50538689 (CHEMBL4640511) Show SMILES COc1cccc(c1)-c1cn2cccc(-c3ccc(F)cc3)c2n1 Show InChI InChI=1S/C20H15FN2O/c1-24-17-5-2-4-15(12-17)19-13-23-11-3-6-18(20(23)22-19)14-7-9-16(21)10-8-14/h2-13H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50538685 (CHEMBL4644541) Show SMILES Clc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.76E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A2 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50538686 (CHEMBL4640253) Show SMILES c1c(nc2c(cccn12)-c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C19H14N2/c1-3-8-15(9-4-1)17-12-7-13-21-14-18(20-19(17)21)16-10-5-2-6-11-16/h1-14H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.14E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A2 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50538686 (CHEMBL4640253) Show SMILES c1c(nc2c(cccn12)-c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C19H14N2/c1-3-8-15(9-4-1)17-12-7-13-21-14-18(20-19(17)21)16-10-5-2-6-11-16/h1-14H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.06E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50538685 (CHEMBL4644541) Show SMILES Clc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.68E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A1 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control				ACS Med Chem Lett 11: 963-970 (2020) Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7
					More data for this Ligand-Target Pair