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BDBM50197091 CHEMBL1738980

SMILES: Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O

InChI Key: InChIKey=DTGFDMHLQGULMA-UHFFFAOYSA-N

Data: 3 KI  3 IC50

PDB links: 2 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 6 hits for monomerid = 50197091   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Fatty acid binding protein muscle


(Homo sapiens (Human))
BDBM50197091
PNG
(CHEMBL1738980)
Show SMILES Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
Show InChI InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
93n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197091
PNG
(CHEMBL1738980)
Show SMILES Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
Show InChI InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
105n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197091
PNG
(CHEMBL1738980)
Show SMILES Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
Show InChI InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

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Article
PubMed
>2.32E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50197091
PNG
(CHEMBL1738980)
Show SMILES Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
Show InChI InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21)
PDB
MMDB

Reactome pathway
KEGG

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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50197091
PNG
(CHEMBL1738980)
Show SMILES Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
Show InChI InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50197091
PNG
(CHEMBL1738980)
Show SMILES Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
Show InChI InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair