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)	Ligand	Target/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	pH	Temp °C
Deoxycytidine kinase (Homo sapiens (Human))	BDBM50311539 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Deoxycytidine kinase (Homo sapiens (Human))	BDBM50311539 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Deoxycytidine kinase (Homo sapiens (Human))	BDBM50311539 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	5.10E+5	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)