Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50009956   

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
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16512 ((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...) Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 |r| Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Rational Drug Design Laboratories Curated by ChEMBL					Assay Description Tested for in vitro inhibition activity against human Aldose reductase (human AR)				J Med Chem 43: 2479-83 (2000) BindingDB Entry DOI: 10.7270/Q2HH6JBT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Rattus norvegicus)	BDBM16512 ((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...) Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 |r| Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Rational Drug Design Laboratories Curated by ChEMBL					Assay Description Tested for in vitro inhibition activity against rat Aldose reductase (AR)				J Med Chem 43: 2479-83 (2000) BindingDB Entry DOI: 10.7270/Q2HH6JBT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Rattus norvegicus)	BDBM50089423 ((2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-...) Show SMILES NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a	n/a
Rational Drug Design Laboratories Curated by ChEMBL					Assay Description Tested for in vitro inhibition activity against rat Aldose reductase (AR)				J Med Chem 43: 2479-83 (2000) BindingDB Entry DOI: 10.7270/Q2HH6JBT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Rattus norvegicus)	BDBM16312 ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r| Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
Rational Drug Design Laboratories Curated by ChEMBL					Assay Description Tested for in vitro inhibition activity against rat Aldose reductase (AR)				J Med Chem 43: 2479-83 (2000) BindingDB Entry DOI: 10.7270/Q2HH6JBT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member A1 (Homo sapiens (Human))	BDBM16512 ((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...) Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 |r| Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Rational Drug Design Laboratories Curated by ChEMBL					Assay Description Tested for in vitro inhibition activity against human aldehyde reductase (AHR)				J Med Chem 43: 2479-83 (2000) BindingDB Entry DOI: 10.7270/Q2HH6JBT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16312 ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r| Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Rational Drug Design Laboratories Curated by ChEMBL					Assay Description Tested for in vitro inhibition activity against human Aldose reductase (human AR)				J Med Chem 43: 2479-83 (2000) BindingDB Entry DOI: 10.7270/Q2HH6JBT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member A1 (Homo sapiens (Human))	BDBM16312 ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r| Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Rational Drug Design Laboratories Curated by ChEMBL					Assay Description Tested for in vitro inhibition activity against human aldehyde reductase (AHR)				J Med Chem 43: 2479-83 (2000) BindingDB Entry DOI: 10.7270/Q2HH6JBT
					More data for this Ligand-Target Pair