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BDBM11457 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-1,3,4,8000000-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine::triazolo[1,5-a]pyrimidine 3

SMILES: Brc1cccc(c1)-c1cc(NCc2ccncc2)[n+]2[nH]cnc2n1

InChI Key: InChIKey=YWBFPKPWMSWWEA-UHFFFAOYSA-O

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 = 11457   
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 1 (CDK1)


(Homo sapiens (Human))
BDBM11457
PNG
(5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-1,3,4,...)
Show SMILES Brc1cccc(c1)-c1cc(NCc2ccncc2)[n+]2[nH]cnc2n1
Show InChI InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
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PC cid
PC sid
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Article
PubMed
n/an/a 8.80E+3n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...


Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11457
PNG
(5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-1,3,4,...)
Show SMILES Brc1cccc(c1)-c1cc(NCc2ccncc2)[n+]2[nH]cnc2n1
Show InChI InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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

Patents

DrugBank
MMDB
PDB
Article
PubMed
n/an/a 2.60E+4n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...


Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)