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BDBM91906 Chk1_40

SMILES: OC1CCCN(C1)c1ccc(Br)cc1NC(=O)Nc1cnc(cn1)C#N

InChI Key: InChIKey=BBKALDDXSCLMBB-UHFFFAOYSA-N

Data: 3 KI  1 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 4 hits for monomerid = 91906   
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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91906
PNG
(Chk1_40)
Show SMILES OC1CCCN(C1)c1ccc(Br)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H17BrN6O2/c18-11-3-4-15(24-5-1-2-13(25)10-24)14(6-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h3-4,6,8-9,13,25H,1-2,5,10H2,(H2,21,22,23,26)
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Article
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1n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91906
PNG
(Chk1_40)
Show SMILES OC1CCCN(C1)c1ccc(Br)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H17BrN6O2/c18-11-3-4-15(24-5-1-2-13(25)10-24)14(6-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h3-4,6,8-9,13,25H,1-2,5,10H2,(H2,21,22,23,26)
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1.30n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CHK1_Kinase


(Homo sapiens (Human))
BDBM91906
PNG
(Chk1_40)
Show SMILES OC1CCCN(C1)c1ccc(Br)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H17BrN6O2/c18-11-3-4-15(24-5-1-2-13(25)10-24)14(6-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h3-4,6,8-9,13,25H,1-2,5,10H2,(H2,21,22,23,26)
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D3R
1.36n/an/an/an/an/an/an/an/a



D3R



Assay Description
33P-Radiometric_Method1


D3R 221: (2015)


BindingDB Entry DOI: 10.7270/Q2WS8S4Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91906
PNG
(Chk1_40)
Show SMILES OC1CCCN(C1)c1ccc(Br)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H17BrN6O2/c18-11-3-4-15(24-5-1-2-13(25)10-24)14(6-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h3-4,6,8-9,13,25H,1-2,5,10H2,(H2,21,22,23,26)
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n/an/a 1n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)