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BDBM50311539 2-(4-(6-(benzo[b]thiophen-2-yl)pyrimidin-4-yl)piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone::4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine::CHEMBL1081559

SMILES: O=C(CN1CCN(CC1)c1cc(ncn1)-c1cc2ccccc2s1)N1CCCC1

InChI Key: InChIKey=NDLZMZLRTHDNSQ-UHFFFAOYSA-N

Data: 3 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 = 50311539   
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)
BDBM50311539
PNG
(2-(4-(6-(benzo[b]thiophen-2-yl)pyrimidin-4-yl)pipe...)
Show SMILES O=C(CN1CCN(CC1)c1cc(ncn1)-c1cc2ccccc2s1)N1CCCC1
Show InChI InChI=1S/C22H25N5OS/c28-22(27-7-3-4-8-27)15-25-9-11-26(12-10-25)21-14-18(23-16-24-21)20-13-17-5-1-2-6-19(17)29-20/h1-2,5-6,13-14,16H,3-4,7-12,15H2
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PC cid
PC sid
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PDB
Article
PubMed
n/an/a 510n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of human deoxycytidine kinase by lysate filter binding assay


Bioorg Med Chem Lett 19: 6784-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.081
BindingDB Entry DOI: 10.7270/Q2CV4HVK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens)
BDBM50311539
PNG
(2-(4-(6-(benzo[b]thiophen-2-yl)pyrimidin-4-yl)pipe...)
Show SMILES O=C(CN1CCN(CC1)c1cc(ncn1)-c1cc2ccccc2s1)N1CCCC1
Show InChI InChI=1S/C22H25N5OS/c28-22(27-7-3-4-8-27)15-25-9-11-26(12-10-25)21-14-18(23-16-24-21)20-13-17-5-1-2-6-19(17)29-20/h1-2,5-6,13-14,16H,3-4,7-12,15H2
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PubMed
n/an/a>4.00E+3n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosohorylation


Bioorg Med Chem Lett 19: 6780-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.082
BindingDB Entry DOI: 10.7270/Q2HM58K9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens)
BDBM50311539
PNG
(2-(4-(6-(benzo[b]thiophen-2-yl)pyrimidin-4-yl)pipe...)
Show SMILES O=C(CN1CCN(CC1)c1cc(ncn1)-c1cc2ccccc2s1)N1CCCC1
Show InChI InChI=1S/C22H25N5OS/c28-22(27-7-3-4-8-27)15-25-9-11-26(12-10-25)21-14-18(23-16-24-21)20-13-17-5-1-2-6-19(17)29-20/h1-2,5-6,13-14,16H,3-4,7-12,15H2
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PC sid
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Article
PubMed
n/an/a 5.10E+5n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of human dCK


Bioorg Med Chem Lett 19: 6780-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.082
BindingDB Entry DOI: 10.7270/Q2HM58K9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)