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BDBM15249 7-chloro-3-oxo-11,16-dioxa-2,4,19,21-tetraazatricyclo[15.3.1.0^{5,10}]henicosa-1(20),5(10),6,8,17(21),18-hexaene-18-carbonitrile::CHEMBL375097::macrocyclic inhibitor 5c

SMILES: Clc1ccc2OCCCCOc3nc(NC(=O)Nc2c1)cnc3C#N

InChI Key: InChIKey=VMPYQVMKFSUWQM-UHFFFAOYSA-N

Data: 3 IC50

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 3 hits for monomerid = 15249   
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))
BDBM15249
PNG
(7-chloro-3-oxo-11,16-dioxa-2,4,19,21-tetraazatricy...)
Show SMILES Clc1ccc2OCCCCOc3nc(NC(=O)Nc2c1)cnc3C#N
Show InChI InChI=1S/C16H14ClN5O3/c17-10-3-4-13-11(7-10)20-16(23)22-14-9-19-12(8-18)15(21-14)25-6-2-1-5-24-13/h3-4,7,9H,1-2,5-6H2,(H2,20,21,22,23)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/a7.422



Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


J Med Chem 50: 1514-27 (2007)


Article DOI: 10.1021/jm061247v
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM15249
PNG
(7-chloro-3-oxo-11,16-dioxa-2,4,19,21-tetraazatricy...)
Show SMILES Clc1ccc2OCCCCOc3nc(NC(=O)Nc2c1)cnc3C#N
Show InChI InChI=1S/C16H14ClN5O3/c17-10-3-4-13-11(7-10)20-16(23)22-14-9-19-12(8-18)15(21-14)25-6-2-1-5-24-13/h3-4,7,9H,1-2,5-6H2,(H2,20,21,22,23)
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PC cid
PC sid
UniChem
Article
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 6593-601 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.063
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM15249
PNG
(7-chloro-3-oxo-11,16-dioxa-2,4,19,21-tetraazatricy...)
Show SMILES Clc1ccc2OCCCCOc3nc(NC(=O)Nc2c1)cnc3C#N
Show InChI InChI=1S/C16H14ClN5O3/c17-10-3-4-13-11(7-10)20-16(23)22-14-9-19-12(8-18)15(21-14)25-6-2-1-5-24-13/h3-4,7,9H,1-2,5-6H2,(H2,20,21,22,23)
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1 enzyme by radiometric assay


Bioorg Med Chem Lett 17: 6499-504 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.088
More data for this
Ligand-Target Pair
3D
3D Structure (docked)