Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50003076   

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
Retinal dehydrogenase 2 (Gallus gallus)	BDBM50466622 (CHEMBL4286209) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)C(Cl)Cl |c:4| Show InChI InChI=1S/C21H28Cl2O/c1-15(8-6-9-16(2)14-19(24)20(22)23)11-12-18-17(3)10-7-13-21(18,4)5/h6,8-9,11-12,14,20H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oklahoma Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged recombinant chick RALDH2 expressed in Escherichia coli BL21(DE3) cells using RAL as substrate measured after 30 ...				Bioorg Med Chem 26: 5766-5779 (2018) Article DOI: 10.1016/j.bmc.2018.10.009 BindingDB Entry DOI: 10.7270/Q2FB55M4
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50466622 (CHEMBL4286209) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)C(Cl)Cl |c:4| Show InChI InChI=1S/C21H28Cl2O/c1-15(8-6-9-16(2)14-19(24)20(22)23)11-12-18-17(3)10-7-13-21(18,4)5/h6,8-9,11-12,14,20H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oklahoma Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged recombinant human RALDH2 using RAL as substrate measured after 30 mins in presence of NADH by Morrison's plot an...				Bioorg Med Chem 26: 5766-5779 (2018) Article DOI: 10.1016/j.bmc.2018.10.009 BindingDB Entry DOI: 10.7270/Q2FB55M4
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Gallus gallus)	BDBM50466622 (CHEMBL4286209) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)C(Cl)Cl |c:4| Show InChI InChI=1S/C21H28Cl2O/c1-15(8-6-9-16(2)14-19(24)20(22)23)11-12-18-17(3)10-7-13-21(18,4)5/h6,8-9,11-12,14,20H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	128	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oklahoma Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged recombinant chick RALDH2 expressed in Escherichia coli BL21(DE3) cells up to 500 nM using RAL as substrate prein...				Bioorg Med Chem 26: 5766-5779 (2018) Article DOI: 10.1016/j.bmc.2018.10.009 BindingDB Entry DOI: 10.7270/Q2FB55M4
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Gallus gallus)	BDBM50466622 (CHEMBL4286209) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)C(Cl)Cl |c:4| Show InChI InChI=1S/C21H28Cl2O/c1-15(8-6-9-16(2)14-19(24)20(22)23)11-12-18-17(3)10-7-13-21(18,4)5/h6,8-9,11-12,14,20H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	194	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oklahoma Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged recombinant chick RALDH1 expressed in Escherichia coli BL21(DE3) cells using RAL as substrate measured after 30 ...				Bioorg Med Chem 26: 5766-5779 (2018) Article DOI: 10.1016/j.bmc.2018.10.009 BindingDB Entry DOI: 10.7270/Q2FB55M4
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Gallus gallus)	BDBM50466622 (CHEMBL4286209) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)C(Cl)Cl |c:4| Show InChI InChI=1S/C21H28Cl2O/c1-15(8-6-9-16(2)14-19(24)20(22)23)11-12-18-17(3)10-7-13-21(18,4)5/h6,8-9,11-12,14,20H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
University of Oklahoma Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of RALDH2 in choroidal cytosol fraction from 4 day recovering chick assessed as inhibition of ATRA synthesis pre-incubated for 20 mins fol...				Bioorg Med Chem 26: 5766-5779 (2018) Article DOI: 10.1016/j.bmc.2018.10.009 BindingDB Entry DOI: 10.7270/Q2FB55M4
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Gallus gallus)	BDBM50466622 (CHEMBL4286209) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)C(Cl)Cl |c:4| Show InChI InChI=1S/C21H28Cl2O/c1-15(8-6-9-16(2)14-19(24)20(22)23)11-12-18-17(3)10-7-13-21(18,4)5/h6,8-9,11-12,14,20H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
University of Oklahoma Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged recombinant chick RALDH2 expressed in Escherichia coli BL21(DE3) cells using RAL as substrate preincubated for 2...				Bioorg Med Chem 26: 5766-5779 (2018) Article DOI: 10.1016/j.bmc.2018.10.009 BindingDB Entry DOI: 10.7270/Q2FB55M4
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Gallus gallus)	BDBM50466622 (CHEMBL4286209) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)C(Cl)Cl |c:4| Show InChI InChI=1S/C21H28Cl2O/c1-15(8-6-9-16(2)14-19(24)20(22)23)11-12-18-17(3)10-7-13-21(18,4)5/h6,8-9,11-12,14,20H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	187	n/a	n/a	n/a	n/a	n/a	n/a
University of Oklahoma Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of chick RALDH2 expressed in doxycycline-inducible HEK293 cells assessed as inhibition of ATRA synthesis after 24 hrs in presence of ATRA ...				Bioorg Med Chem 26: 5766-5779 (2018) Article DOI: 10.1016/j.bmc.2018.10.009 BindingDB Entry DOI: 10.7270/Q2FB55M4
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50466622 (CHEMBL4286209) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)C(Cl)Cl |c:4| Show InChI InChI=1S/C21H28Cl2O/c1-15(8-6-9-16(2)14-19(24)20(22)23)11-12-18-17(3)10-7-13-21(18,4)5/h6,8-9,11-12,14,20H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	191	n/a	n/a	n/a	n/a	n/a	n/a
University of Oklahoma Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged recombinant human RALDH2 using RAL as substrate preincubated for 20 mins followed by substrate addition and meas...				Bioorg Med Chem 26: 5766-5779 (2018) Article DOI: 10.1016/j.bmc.2018.10.009 BindingDB Entry DOI: 10.7270/Q2FB55M4
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50459608 (CHEBI:90441 | CHEMBL3276621) Show SMILES ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl Show InChI InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	229	n/a	n/a	n/a	n/a	n/a	n/a
University of Oklahoma Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged recombinant human mitochondrial ALDH2 using propionaldehyde as substrate preincubated for 20 mins to 1 hr follow...				Bioorg Med Chem 26: 5766-5779 (2018) Article DOI: 10.1016/j.bmc.2018.10.009 BindingDB Entry DOI: 10.7270/Q2FB55M4
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Gallus gallus)	BDBM50466622 (CHEMBL4286209) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)C(Cl)Cl |c:4| Show InChI InChI=1S/C21H28Cl2O/c1-15(8-6-9-16(2)14-19(24)20(22)23)11-12-18-17(3)10-7-13-21(18,4)5/h6,8-9,11-12,14,20H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	435	n/a	n/a	n/a	n/a	n/a	n/a
University of Oklahoma Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged recombinant chick RALDH1 expressed in Escherichia coli BL21(DE3) cells using RAL as substrate preincubated for 2...				Bioorg Med Chem 26: 5766-5779 (2018) Article DOI: 10.1016/j.bmc.2018.10.009 BindingDB Entry DOI: 10.7270/Q2FB55M4
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Gallus gallus)	BDBM50459608 (CHEBI:90441 | CHEMBL3276621) Show SMILES ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl Show InChI InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	44	n/a	n/a	n/a	n/a
University of Oklahoma Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of RALDH2 in living intact choroid isolated from 4 day recovering chick eyes assessed as inhibition of ATRA synthesis after 24 hrs in pres...				Bioorg Med Chem 26: 5766-5779 (2018) Article DOI: 10.1016/j.bmc.2018.10.009 BindingDB Entry DOI: 10.7270/Q2FB55M4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Retinal dehydrogenase 2 (Gallus gallus)	BDBM50466622 (CHEMBL4286209) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)C(Cl)Cl |c:4| Show InChI InChI=1S/C21H28Cl2O/c1-15(8-6-9-16(2)14-19(24)20(22)23)11-12-18-17(3)10-7-13-21(18,4)5/h6,8-9,11-12,14,20H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8+,16-14+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	120	n/a	n/a	n/a	n/a
University of Oklahoma Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of RALDH2 in living intact choroid isolated from 4 day recovering chick eyes assessed as inhibition of ATRA synthesis after 24 hrs in pres...				Bioorg Med Chem 26: 5766-5779 (2018) Article DOI: 10.1016/j.bmc.2018.10.009 BindingDB Entry DOI: 10.7270/Q2FB55M4
					More data for this Ligand-Target Pair