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BDBM12082 ((2-chloro-5-methyl-phenyl)-{6-[4-(3-(dimethylamino)-2-hydroxy-propoxy)-phenylamino]-pyrimidin-4-yl}-amino)-acetonitrile::2-[(2-chloro-5-methylphenyl)[6-({4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)pyrimidin-4-yl]amino]acetonitrile::AZ2

SMILES: CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c2cc(C)ccc2Cl)cc1

InChI Key: InChIKey=FIRZNFNHYVXQPP-LJQANCHMSA-N

Data: 5 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 5 hits for monomerid = 12082   
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 (CDK2)


(Homo sapiens (human))
BDBM12082
PNG
(((2-chloro-5-methyl-phenyl)-{6-[4-(3-(dimethylamin...)
Show SMILES CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c2cc(C)ccc2Cl)cc1
Show InChI InChI=1S/C24H27ClN6O2/c1-17-4-9-21(25)22(12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1
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PDB
Article
PubMed
n/an/a 2.60E+3n/an/an/an/a7.530



University of Oxford



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 12.5 uM ATP/ [ga...


J Med Chem 49: 5470-7 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2) Mutant (K89T)


(Homo sapiens (human))
BDBM12082
PNG
(((2-chloro-5-methyl-phenyl)-{6-[4-(3-(dimethylamin...)
Show SMILES CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c2cc(C)ccc2Cl)cc1
Show InChI InChI=1S/C24H27ClN6O2/c1-17-4-9-21(25)22(12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1
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KEGG

B.MOAD
GoogleScholar
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MMDB
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 140n/an/an/an/a7.530



University of Oxford



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 12.5 uM ATP/ [ga...


J Med Chem 49: 5470-7 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12082
PNG
(((2-chloro-5-methyl-phenyl)-{6-[4-(3-(dimethylamin...)
Show SMILES CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c2cc(C)ccc2Cl)cc1
Show InChI InChI=1S/C24H27ClN6O2/c1-17-4-9-21(25)22(12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1
PDB
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NCI pathway
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PC sid
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UniChem

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Article
PubMed
n/an/a 47n/an/an/an/a7.530



University of Oxford



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 12.5 uM ATP/ [ga...


J Med Chem 49: 5470-7 (2006)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) Mutant (F82H/L83V/H84D/K89T)


(Homo sapiens (human))
BDBM12082
PNG
(((2-chloro-5-methyl-phenyl)-{6-[4-(3-(dimethylamin...)
Show SMILES CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c2cc(C)ccc2Cl)cc1
Show InChI InChI=1S/C24H27ClN6O2/c1-17-4-9-21(25)22(12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1
PDB
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KEGG

B.MOAD
GoogleScholar
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MMDB
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 640n/an/an/an/a7.530



University of Oxford



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 12.5 uM ATP/ [ga...


J Med Chem 49: 5470-7 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2) Mutant (F82H/L83V/H84D)


(Homo sapiens (human))
BDBM12082
PNG
(((2-chloro-5-methyl-phenyl)-{6-[4-(3-(dimethylamin...)
Show SMILES CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c2cc(C)ccc2Cl)cc1
Show InChI InChI=1S/C24H27ClN6O2/c1-17-4-9-21(25)22(12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1
PDB
MMDB

KEGG

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

Similars

PDB
Article
PubMed
n/an/a 7.30E+3n/an/an/an/a7.530



University of Oxford



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 12.5 uM ATP/ [ga...


J Med Chem 49: 5470-7 (2006)

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