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BDBM50440151 CHEMBL2426558

SMILES: CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCF)c1

InChI Key: InChIKey=FZFMUZLLFBZGTQ-UHFFFAOYSA-N

Data: 1 KI  2 IC50

PDB links: 1 PDB ID matches 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 3 hits for monomerid = 50440151   
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
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440151
PNG
(CHEMBL2426558)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCF)c1
Show InChI InChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)
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PC sid
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Article
PubMed
1.5n/an/an/an/an/an/an/an/a



California NanoSystems Institute

Curated by ChEMBL


Assay Description
Inhibition of dCK (unknown origin) by steady-state kinetic assay


J Med Chem 56: 6696-708 (2013)


Article DOI: 10.1021/jm400457y
BindingDB Entry DOI: 10.7270/Q2JS9RWP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440151
PNG
(CHEMBL2426558)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCF)c1
Show InChI InChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)
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n/an/a 3n/an/an/an/an/an/a



California NanoSystems Institute

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake


J Med Chem 56: 6696-708 (2013)


Article DOI: 10.1021/jm400457y
BindingDB Entry DOI: 10.7270/Q2JS9RWP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Mus musculus)
BDBM50440151
PNG
(CHEMBL2426558)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCF)c1
Show InChI InChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)
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PC cid
PC sid
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PDB
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



California NanoSystems Institute

Curated by ChEMBL


Assay Description
Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake


J Med Chem 56: 6696-708 (2013)


Article DOI: 10.1021/jm400457y
BindingDB Entry DOI: 10.7270/Q2JS9RWP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)