BDBM50396691 CHEMBL449572::US9271961, Jasmonic acid

SMILES: CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O

InChI Key: InChIKey=ZNJFBWYDHIGLCU-HWKXXFMVSA-N

Data: 8 KI

PDB links: 12 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50396691   

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
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50396691 (CHEMBL449572 | US9271961, Jasmonic acid) Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O |r| Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem	US Patent	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50396691 (CHEMBL449572 | US9271961, Jasmonic acid) Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O |r| Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C2 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human))	BDBM50396691 (CHEMBL449572 | US9271961, Jasmonic acid) Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O |r| Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem	US Patent	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto-reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396691 (CHEMBL449572 | US9271961, Jasmonic acid) Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O |r| Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas Tech University Health Sciences Center Curated by ChEMBL					Assay Description Inhibition of recombinant full-length human N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) using phenanthrenequinone as subst...				J Med Chem 62: 3590-3616 (2019) Article DOI: 10.1021/acs.jmedchem.9b00090
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4) (Homo sapiens (Human))	BDBM50396691 (CHEMBL449572 | US9271961, Jasmonic acid) Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O |r| Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C4 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396691 (CHEMBL449572 | US9271961, Jasmonic acid) Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O |r| Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem	US Patent	1.06E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396691 (CHEMBL449572 | US9271961, Jasmonic acid) Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O |r| Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	1.06E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human))	BDBM50396691 (CHEMBL449572 | US9271961, Jasmonic acid) Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O |r| Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	1.62E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C3 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair