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BDBM50006650 CHEMBL526479

SMILES: O\N=C1/CCc2cc(ccc12)-c1cn(nc1-c1ccncc1)C1CCNCC1

InChI Key: InChIKey=KWEFZSZCLBHIEQ-YYADALCUSA-N

Data: 2 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 2 hits for monomerid = 50006650   
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
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50006650
PNG
(CHEMBL526479)
Show SMILES O\N=C1/CCc2cc(ccc12)-c1cn(nc1-c1ccncc1)C1CCNCC1
Show InChI InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+
PDB
MMDB

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Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 0.0300n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)


Eur J Med Chem 72: 170-205 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50006650
PNG
(CHEMBL526479)
Show SMILES O\N=C1/CCc2cc(ccc12)-c1cn(nc1-c1ccncc1)C1CCNCC1
Show InChI InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation


Eur J Med Chem 72: 170-205 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)