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BDBM8069 2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40::4-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine::CS18::N-[4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-N, N-dimethylbenzene-1,4-diamine

SMILES: CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1

InChI Key: InChIKey=WGPQOBMGPFXDSX-UHFFFAOYSA-N

Data: 2 KI  5 Kd  2 Koff  2 Kon

PDB links: 1 PDB ID matches this monomer. 3 PDB IDs contain inhibitors having a similarity of 90% to 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 11 hits for monomerid = 8069   
Target
(Institution)
LigandTarget
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))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
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Article
PubMed
700 -8.53n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
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PubMed
900 -8.38n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


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


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
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Article
n/an/an/a 190n/an/an/a7.525



CSAR



Assay Description
OctetRed


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
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D3R
n/an/an/an/an/a 0.0100n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 219: (2015)

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


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
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D3R
n/an/an/an/an/an/a 1.00E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)

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


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
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D3R
n/an/an/a 190n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)

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


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
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D3R
n/an/an/an/an/a 0.0823n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)

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


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
PDB
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NCI pathway
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D3R
n/an/an/an/an/an/a 7.38E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 219: (2015)

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


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
PDB
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Article
n/an/an/a 961n/an/an/a7.525



CSAR



Assay Description
OctetRed


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
PDB
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Article
n/an/an/a 4.79E+3n/an/an/a7.525



CSAR



Assay Description
Thermofluor


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
PDB
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NCI pathway
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KEGG

UniProtKB/SwissProt

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D3R
n/an/an/a 961n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)

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