BDBM91749 CS16

SMILES: Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1

InChI Key: InChIKey=DEIGLICSSNUYPO-UHFFFAOYSA-N

Data: 2 KI  5 Kd  2 K_off  2 K_on

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 11 hits for monomerid = 91749   

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
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM91749 (CS16) Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1 Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of South Australia Cancer Research Institute Curated by ChEMBL					Assay Description Inhibition of CDK2 (unknown origin)				J Med Chem 62: 4233-4251 (2019) Article DOI: 10.1021/acs.jmedchem.8b01469
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4 (Homo sapiens (Human))	BDBM91749 (CS16) Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1 Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of South Australia Cancer Research Institute Curated by ChEMBL					Assay Description Inhibition of CDK4 (unknown origin)				J Med Chem 62: 4233-4251 (2019) Article DOI: 10.1021/acs.jmedchem.8b01469
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM91749 (CS16) Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1 Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	73	n/a	n/a	n/a	7.5	25
CSAR					Assay Description OctetRed				CSAR 1: (2012)
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM91749 (CS16) Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1 Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	D3R	n/a	n/a	n/a	72.7	n/a	n/a	n/a	n/a	n/a
D3R					Assay Description OctetRed_Method2				D3R 219: (2015) BindingDB Entry DOI: 10.7270/Q25B01BH
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM91749 (CS16) Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1 Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	D3R	n/a	n/a	n/a	n/a	n/a	n/a	2.24E+5	n/a	n/a
D3R					Assay Description OctetRed_Method3				D3R 219: (2015) BindingDB Entry DOI: 10.7270/Q25B01BH
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM91749 (CS16) Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1 Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	D3R	n/a	n/a	n/a	77.3	n/a	n/a	n/a	n/a	n/a
D3R					Assay Description OctetRed_Method1				D3R 220: (2015) BindingDB Entry DOI: 10.7270/Q21J98M7
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM91749 (CS16) Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1 Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	D3R	n/a	n/a	n/a	n/a	n/a	n/a	2.94E+5	n/a	n/a
D3R					Assay Description OctetRed_Method3				D3R 220: (2015) BindingDB Entry DOI: 10.7270/Q21J98M7
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM91749 (CS16) Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1 Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	D3R	n/a	n/a	n/a	n/a	n/a	0.0169	n/a	n/a	n/a
D3R					Assay Description OctetRed_Method3				D3R 220: (2015) BindingDB Entry DOI: 10.7270/Q21J98M7
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM91749 (CS16) Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1 Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	77	n/a	n/a	n/a	7.5	25
CSAR					Assay Description OctetRed				CSAR 1: (2012)
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM91749 (CS16) Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1 Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	4.38E+3	n/a	n/a	n/a	7.5	25
CSAR					Assay Description Thermofluor				CSAR 1: (2012)
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM91749 (CS16) Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1 Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	D3R	n/a	n/a	n/a	n/a	n/a	0.00900	n/a	n/a	n/a
D3R					Assay Description OctetRed_Method3				D3R 219: (2015) BindingDB Entry DOI: 10.7270/Q25B01BH
					More data for this Ligand-Target Pair