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BDBM50186423 CHEMBL379193::ethyl 4-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonamido)-4-oxobutanoate

SMILES: CCOC(=O)CCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(n2)C(=O)c2c(F)cccc2F)cc1

InChI Key: InChIKey=XNBFIYZPJDNHMB-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50186423   
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
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50186423
PNG
(CHEMBL379193 | ethyl 4-(4-(5-amino-1-(2,6-difluoro...)
Show SMILES CCOC(=O)CCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(n2)C(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C21H20F2N6O6S/c1-2-35-17(31)11-10-16(30)28-36(33,34)13-8-6-12(7-9-13)25-21-26-20(24)29(27-21)19(32)18-14(22)4-3-5-15(18)23/h3-9H,2,10-11H2,1H3,(H,28,30)(H3,24,25,26,27)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 466n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50186423
PNG
(CHEMBL379193 | ethyl 4-(4-(5-amino-1-(2,6-difluoro...)
Show SMILES CCOC(=O)CCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(n2)C(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C21H20F2N6O6S/c1-2-35-17(31)11-10-16(30)28-36(33,34)13-8-6-12(7-9-13)25-21-26-20(24)29(27-21)19(32)18-14(22)4-3-5-15(18)23/h3-9H,2,10-11H2,1H3,(H,28,30)(H3,24,25,26,27)
PDB
MMDB

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Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 62n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair