BindingDB logo
myBDB logout

BDBM91759 CS188

SMILES: Cn1c(Cc2ccccc2)nnc1Sc1ccc(cc1C(=O)N1CCOCC1)[N+]([O-])=O

InChI Key: InChIKey=CCWAILFEGHQQMV-UHFFFAOYSA-N

Data: 4 Kd

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 = 91759   
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
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM91759
PNG
(CS188)
Show SMILES Cn1c(Cc2ccccc2)nnc1Sc1ccc(cc1C(=O)N1CCOCC1)[N+]([O-])=O
Show InChI InChI=1S/C21H21N5O4S/c1-24-19(13-15-5-3-2-4-6-15)22-23-21(24)31-18-8-7-16(26(28)29)14-17(18)20(27)25-9-11-30-12-10-25/h2-8,14H,9-13H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a>1.00E+5n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)


Article DOI: 10.1007/s10822-012-9554-1
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM91759
PNG
(CS188)
Show SMILES Cn1c(Cc2ccccc2)nnc1Sc1ccc(cc1C(=O)N1CCOCC1)[N+]([O-])=O
Show InChI InChI=1S/C21H21N5O4S/c1-24-19(13-15-5-3-2-4-6-15)22-23-21(24)31-18-8-7-16(26(28)29)14-17(18)20(27)25-9-11-30-12-10-25/h2-8,14H,9-13H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem
D3R
n/an/an/a>1.00E+5n/an/an/an/an/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))
BDBM91759
PNG
(CS188)
Show SMILES Cn1c(Cc2ccccc2)nnc1Sc1ccc(cc1C(=O)N1CCOCC1)[N+]([O-])=O
Show InChI InChI=1S/C21H21N5O4S/c1-24-19(13-15-5-3-2-4-6-15)22-23-21(24)31-18-8-7-16(26(28)29)14-17(18)20(27)25-9-11-30-12-10-25/h2-8,14H,9-13H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem
D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM91759
PNG
(CS188)
Show SMILES Cn1c(Cc2ccccc2)nnc1Sc1ccc(cc1C(=O)N1CCOCC1)[N+]([O-])=O
Show InChI InChI=1S/C21H21N5O4S/c1-24-19(13-15-5-3-2-4-6-15)22-23-21(24)31-18-8-7-16(26(28)29)14-17(18)20(27)25-9-11-30-12-10-25/h2-8,14H,9-13H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a>1.00E+5n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)


Article DOI: 10.1007/s10822-014-9735-1
More data for this
Ligand-Target Pair