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BDBM5594 2-arylamino-pyrimidine deriv. 9d::4-{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide::CHEMBL101801

SMILES: NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1

InChI Key: InChIKey=YBKLJTXDSBEVRV-UHFFFAOYSA-N

Data: 1 KI  2 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 = 5594   
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))
BDBM5594
PNG
(2-arylamino-pyrimidine deriv. 9d | 4-{[4-amino-6-(...)
Show SMILES NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
Show InChI InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)
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UniProtKB/SwissProt

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PC cid
PC sid
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PDB
Article
PubMed
2.40E+3n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 49: 5141-53 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5594
PNG
(2-arylamino-pyrimidine deriv. 9d | 4-{[4-amino-6-(...)
Show SMILES NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
Show InChI InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 70n/an/an/an/a7.530



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


Bioorg Med Chem Lett 13: 3079-82 (2003)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5594
PNG
(2-arylamino-pyrimidine deriv. 9d | 4-{[4-amino-6-(...)
Show SMILES NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
Show InChI InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 34n/an/an/an/a7.530



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


Bioorg Med Chem Lett 13: 3079-82 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)