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BDBM50093397 (R){1-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2-yl]-pyrrolidin-2-yl}-methanol::BDBM50113706::CHEMBL77369

SMILES: CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(nc12)N1CCC[C@@H]1CO

InChI Key: InChIKey=QOYOZUYEXLCNGI-UHFFFAOYSA-N

Data: 2 IC50

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 2 hits for monomerid = 50093397   
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 1


(Homo sapiens (Human))
BDBM50093397
PNG
((R){1-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-pur...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(nc12)N1CCC[C@@H]1CO
Show InChI InChI=1S/C19H23ClN6O/c1-12(2)26-11-21-16-17(22-14-6-3-5-13(20)9-14)23-19(24-18(16)26)25-8-4-7-15(25)10-27/h3,5-6,9,11-12,15,27H,4,7-8,10H2,1-2H3,(H,22,23,24)
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 430n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50093397
PNG
((R){1-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-pur...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(nc12)N1CCC[C@@H]1CO
Show InChI InChI=1S/C19H23ClN6O/c1-12(2)26-11-21-16-17(22-14-6-3-5-13(20)9-14)23-19(24-18(16)26)25-8-4-7-15(25)10-27/h3,5-6,9,11-12,15,27H,4,7-8,10H2,1-2H3,(H,22,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 6.20E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)


BindingDB Entry DOI: 10.7270/Q25B01SB
More data for this
Ligand-Target Pair