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BDBM15248 7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile::CHEMBL220002::macrocyclic inhibitor 5b

SMILES: Clc1ccc2OCCCCCOc3nc(NC(=O)Nc2c1)cnc3C#N

InChI Key: InChIKey=OIJUFQYEGFLDAZ-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains 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 3 hits for monomerid = 15248   
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))
BDBM15248
PNG
(7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricy...)
Show SMILES Clc1ccc2OCCCCCOc3nc(NC(=O)Nc2c1)cnc3C#N
Show InChI InChI=1S/C17H16ClN5O3/c18-11-4-5-14-12(8-11)21-17(24)23-15-10-20-13(9-19)16(22-15)26-7-3-1-2-6-25-14/h4-5,8,10H,1-3,6-7H2,(H2,21,22,23,24)
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7n/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
BindingDB Entry DOI: 10.7270/Q2P55KQW
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM15248
PNG
(7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricy...)
Show SMILES Clc1ccc2OCCCCCOc3nc(NC(=O)Nc2c1)cnc3C#N
Show InChI InChI=1S/C17H16ClN5O3/c18-11-4-5-14-12(8-11)21-17(24)23-15-10-20-13(9-19)16(22-15)26-7-3-1-2-6-25-14/h4-5,8,10H,1-3,6-7H2,(H2,21,22,23,24)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7n/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
BindingDB Entry DOI: 10.7270/Q2X067WT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM15248
PNG
(7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricy...)
Show SMILES Clc1ccc2OCCCCCOc3nc(NC(=O)Nc2c1)cnc3C#N
Show InChI InChI=1S/C17H16ClN5O3/c18-11-4-5-14-12(8-11)21-17(24)23-15-10-20-13(9-19)16(22-15)26-7-3-1-2-6-25-14/h4-5,8,10H,1-3,6-7H2,(H2,21,22,23,24)
PDB
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Reactome pathway
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UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/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
BindingDB Entry DOI: 10.7270/Q2RB74BP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)