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BDBM50379651 CHEMBL2013169

SMILES: NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)CC2)s1

InChI Key: InChIKey=KMVFPKOFKPCJSM-UHFFFAOYSA-N

Data: 2 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50379651   
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
CDK7/Cyclin H/MNAT1


(Homo sapiens (Human))
BDBM50379651
PNG
(CHEMBL2013169)
Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)CC2)s1
Show InChI InChI=1S/C20H22FN7OS/c21-15-2-5-28(6-3-15)16-1-4-24-18(8-16)27-20-25-11-17(30-20)13-7-14(10-23-9-13)19(29)26-12-22/h1,4,7-11,15H,2-3,5-6,12,22H2,(H,26,29)(H,24,25,27)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 350n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK7


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379651
PNG
(CHEMBL2013169)
Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)CC2)s1
Show InChI InChI=1S/C20H22FN7OS/c21-15-2-5-28(6-3-15)16-1-4-24-18(8-16)27-20-25-11-17(30-20)13-7-14(10-23-9-13)19(29)26-12-22/h1,4,7-11,15H,2-3,5-6,12,22H2,(H,26,29)(H,24,25,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)