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BDBM50426429 CHEMBL2322364

SMILES: Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2nc(ccc2[nH]1)N1CCC1

InChI Key: InChIKey=DJIVQMKWCXHKBI-UHFFFAOYSA-N

Data: 3 IC50

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 3 hits for monomerid = 50426429   
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 synthase


(Homo sapiens (Human))
BDBM50426429
PNG
(CHEMBL2322364)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2nc(ccc2[nH]1)N1CCC1
Show InChI InChI=1S/C30H30N6O/c1-19-16-20(2)25(30(37)36-14-10-23(11-15-36)22-6-4-21(18-31)5-7-22)17-24(19)28-32-26-8-9-27(33-29(26)34-28)35-12-3-13-35/h4-9,16-17,23H,3,10-15H2,1-2H3,(H,32,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 70n/an/an/an/an/an/a



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US8871790 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QD3
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426429
PNG
(CHEMBL2322364)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2nc(ccc2[nH]1)N1CCC1
Show InChI InChI=1S/C30H30N6O/c1-19-16-20(2)25(30(37)36-14-10-23(11-15-36)22-6-4-21(18-31)5-7-22)17-24(19)28-32-26-8-9-27(33-29(26)34-28)35-12-3-13-35/h4-9,16-17,23H,3,10-15H2,1-2H3,(H,32,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 70n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50426429
PNG
(CHEMBL2322364)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2nc(ccc2[nH]1)N1CCC1
Show InChI InChI=1S/C30H30N6O/c1-19-16-20(2)25(30(37)36-14-10-23(11-15-36)22-6-4-21(18-31)5-7-22)17-24(19)28-32-26-8-9-27(33-29(26)34-28)35-12-3-13-35/h4-9,16-17,23H,3,10-15H2,1-2H3,(H,32,33,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 325n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair