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BDBM15272 7-chloro-3-oxo-8-(propan-2-ylamino)-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::macrocyclic inhibitor 17e

SMILES: CC(C)Nc1cc2OCCCCCOc3nc(NC(=O)Nc2cc1Cl)cnc3C#N

InChI Key: InChIKey=BARSDGIGYLFJFE-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 15272   
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)
BDBM15272
PNG
(7-chloro-3-oxo-8-(propan-2-ylamino)-11,17-dioxa-2,...)
Show SMILES CC(C)Nc1cc2OCCCCCOc3nc(NC(=O)Nc2cc1Cl)cnc3C#N
Show InChI InChI=1S/C20H23ClN6O3/c1-12(2)24-14-9-17-15(8-13(14)21)25-20(28)27-18-11-23-16(10-22)19(26-18)30-7-5-3-4-6-29-17/h8-9,11-12,24H,3-7H2,1-2H3,(H2,25,26,27,28)
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MMDB

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Similars

Article
PubMed
n/an/a 11n/an/an/an/an/an/a



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)