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BDBM7599 4,6-bis anilino pyrimidine deriv. 12::4-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

SMILES: CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1

InChI Key: InChIKey=OSCWQKTUILTARV-UHFFFAOYSA-N

Data: 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 2 hits for monomerid = 7599   
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
CDK2/CycE


(Homo sapiens (Human))
BDBM7599
PNG
(4,6-bis anilino pyrimidine deriv. 12 | 4-N-{4-[3-(...)
Show SMILES CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1
Show InChI InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 3.50E+4n/an/an/an/an/an/a



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 13: 2955-60 (2003)


Article DOI: 10.1016/s0960-894x(03)00202-6
BindingDB Entry DOI: 10.7270/Q2FJ2F1R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM7599
PNG
(4,6-bis anilino pyrimidine deriv. 12 | 4-N-{4-[3-(...)
Show SMILES CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1
Show InChI InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 6.00E+3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 13: 2955-60 (2003)


Article DOI: 10.1016/s0960-894x(03)00202-6
BindingDB Entry DOI: 10.7270/Q2FJ2F1R
More data for this
Ligand-Target Pair