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BDBM8037 2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 8::4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-ylamine::4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine::4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine, 1::CS12

SMILES: Cc1nc(C)c(s1)-c1ccnc(N)n1

InChI Key: InChIKey=CTFDMGIBHFQWKB-UHFFFAOYSA-N

Data: 2 KI  2 IC50  2 Kd  1 Koff  1 Kon

PDB links: 3 PDB IDs match this monomer. 6 PDB IDs contain this monomer as substructures. 6 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 9 hits for monomerid = 8037   
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))
BDBM8037
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 8 | 4-...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(N)n1
Show InChI InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
MMDB

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PubMed
6.50E+3 -7.19n/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))
BDBM8037
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 8 | 4-...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(N)n1
Show InChI InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
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1.60E+4 -6.65n/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))
BDBM8037
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 8 | 4-...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(N)n1
Show InChI InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
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n/an/a 6.46E+3n/an/an/an/an/an/a



UMR 7292 GICC Equipe 4 Innovation Moléculaire et Thérapeutique, Labex SYNORG, University of Tours, Faculty of Pharmacy, 31 Avenue Monge, 37200 Tours, France.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


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


(Homo sapiens (human))
BDBM8037
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 8 | 4-...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(N)n1
Show InChI InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
PDB
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D3R
n/an/an/a 3.03E+4n/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))
BDBM8037
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 8 | 4-...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(N)n1
Show InChI InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
PDB
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KEGG

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D3R
n/an/an/an/an/an/a 8.22E+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))
BDBM8037
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 8 | 4-...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(N)n1
Show InChI InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
PDB
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KEGG

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D3R
n/an/an/an/an/a 1.42n/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))
BDBM8037
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 8 | 4-...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(N)n1
Show InChI InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
PDB
MMDB

NCI pathway
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SMPDB pathway
KEGG

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Article
PubMed
n/an/a 6.50E+3n/an/an/an/an/an/a



Cyclacel Ltd



Assay Description
In vitro inhibition assay using human recombinant CDK2 and human recombinant cyclin A2.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM8037
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 8 | 4-...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(N)n1
Show InChI InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
MMDB

NCI pathway
KEGG

B.MOAD
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DrugBank
MMDB
PC cid
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UniChem

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AffyNet 
DrugBank
Article
PubMed
n/an/a 6.50E+3n/an/an/an/an/an/a



Cyclacel Ltd



Assay Description
In vitro inhibition assay using human recombinant CDK2 and human recombinant cyclin A2.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM8037
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 8 | 4-...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(N)n1
Show InChI InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
MMDB

NCI pathway
KEGG

B.MOAD
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DrugBank
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Article
n/an/an/a 3.03E+4n/an/an/a7.525



CSAR



Assay Description
OctetRed


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