BDBM50440178 CHEMBL2426568

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

InChI Key: InChIKey=UFTDEMPMKXDHOK-UHFFFAOYSA-N

Data: 1 KI  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 4 hits for monomerid = 50440178   

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))	BDBM50440178 (CHEMBL2426568) Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(O)c1 Show InChI InChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	8.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Apparent inhibition of human dCK by steady-state kinetic assay				J Med Chem 57: 9480-94 (2014) Article DOI: 10.1021/jm501124j BindingDB Entry DOI: 10.7270/Q29025DM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Deoxycytidine kinase (Homo sapiens (Human))	BDBM50440178 (CHEMBL2426568) Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(O)c1 Show InChI InChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Deoxycytidine kinase (Homo sapiens (Human))	BDBM50440178 (CHEMBL2426568) Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(O)c1 Show InChI InChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay				J Med Chem 57: 9480-94 (2014) Article DOI: 10.1021/jm501124j BindingDB Entry DOI: 10.7270/Q29025DM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Deoxycytidine kinase (Homo sapiens (Human))	BDBM50440178 (CHEMBL2426568) Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(O)c1 Show InChI InChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis				J Med Chem 57: 9480-94 (2014) Article DOI: 10.1021/jm501124j BindingDB Entry DOI: 10.7270/Q29025DM
					More data for this Ligand-Target Pair				3D Structure (crystal)