BDBM50260722 4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid::CHEMBL453239

SMILES: OC(=O)c1cc(CCc2ccc(Cl)cc2)c[nH]1

InChI Key: InChIKey=JXYKONJPFAHRTG-UHFFFAOYSA-N

Data: 1 KI  3 IC50  4 Kd

PDB links: 1 PDB ID matches 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 = 50260722   

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
D-amino-acid oxidase (Homo sapiens (Human))	BDBM50260722 (4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid...) Show SMILES OC(=O)c1cc(CCc2ccc(Cl)cc2)c[nH]1 Show InChI InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sunovion Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant DAAO by Michaelis-Menten plot analysis in presence of D-serine				J Med Chem 56: 3710-24 (2013) Article DOI: 10.1021/jm4002583 BindingDB Entry DOI: 10.7270/Q2X92CPC
					More data for this Ligand-Target Pair				3D Structure (crystal)
D-amino-acid oxidase (Homo sapiens (Human))	BDBM50260722 (4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid...) Show SMILES OC(=O)c1cc(CCc2ccc(Cl)cc2)c[nH]1 Show InChI InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	238	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Curated by ChEMBL					Assay Description Inhibition of human DAO				Bioorg Med Chem Lett 18: 3386-91 (2008) Article DOI: 10.1016/j.bmcl.2008.04.020 BindingDB Entry DOI: 10.7270/Q2WQ03KS
					More data for this Ligand-Target Pair				3D Structure (crystal)
D-amino-acid oxidase (Homo sapiens (Human))	BDBM50260722 (4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid...) Show SMILES OC(=O)c1cc(CCc2ccc(Cl)cc2)c[nH]1 Show InChI InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a
Sunovion Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to human recombinant DAAO by stopped flow spectrophotometric analysis in presence of FAD				J Med Chem 56: 3710-24 (2013) Article DOI: 10.1021/jm4002583 BindingDB Entry DOI: 10.7270/Q2X92CPC
					More data for this Ligand-Target Pair				3D Structure (crystal)
D-amino-acid oxidase (Homo sapiens (Human))	BDBM50260722 (4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid...) Show SMILES OC(=O)c1cc(CCc2ccc(Cl)cc2)c[nH]1 Show InChI InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a
Sunovion Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to human recombinant DAAO at 520 nm spectral modification by spectrophotometric analysis in presence of FAD				J Med Chem 56: 3710-24 (2013) Article DOI: 10.1021/jm4002583 BindingDB Entry DOI: 10.7270/Q2X92CPC
					More data for this Ligand-Target Pair				3D Structure (crystal)
D-amino-acid oxidase (Homo sapiens (Human))	BDBM50260722 (4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid...) Show SMILES OC(=O)c1cc(CCc2ccc(Cl)cc2)c[nH]1 Show InChI InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Sunovion Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant DAAO after 1 hr by coupled enzyme assay in presence of D-serine				J Med Chem 56: 3710-24 (2013) Article DOI: 10.1021/jm4002583 BindingDB Entry DOI: 10.7270/Q2X92CPC
					More data for this Ligand-Target Pair				3D Structure (crystal)
D-amino-acid oxidase (Homo sapiens (Human))	BDBM50260722 (4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid...) Show SMILES OC(=O)c1cc(CCc2ccc(Cl)cc2)c[nH]1 Show InChI InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a
Sunovion Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to human recombinant DAAO at 490 nm spectral modification by spectrophotometric analysis in presence of FAD				J Med Chem 56: 3710-24 (2013) Article DOI: 10.1021/jm4002583 BindingDB Entry DOI: 10.7270/Q2X92CPC
					More data for this Ligand-Target Pair				3D Structure (crystal)
D-Aspartate Oxidase (DDO) (Homo sapiens (Human))	BDBM50260722 (4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid...) Show SMILES OC(=O)c1cc(CCc2ccc(Cl)cc2)c[nH]1 Show InChI InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Curated by ChEMBL					Assay Description Inhibition of human DDO				Bioorg Med Chem Lett 18: 3386-91 (2008) Article DOI: 10.1016/j.bmcl.2008.04.020 BindingDB Entry DOI: 10.7270/Q2WQ03KS
					More data for this Ligand-Target Pair
D-amino-acid oxidase (Homo sapiens (Human))	BDBM50260722 (4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid...) Show SMILES OC(=O)c1cc(CCc2ccc(Cl)cc2)c[nH]1 Show InChI InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a
Sunovion Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to human recombinant DAAO at 520 nm spectral modification by stopped flow spectrophotometric analysis in presence of FAD				J Med Chem 56: 3710-24 (2013) Article DOI: 10.1021/jm4002583 BindingDB Entry DOI: 10.7270/Q2X92CPC
					More data for this Ligand-Target Pair				3D Structure (crystal)