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BDBM15271 7-chloro-8-[(2-hydroxyethyl)amino]-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::macrocyclic inhibitor 17d

SMILES: OCCNc1cc2OCCCCCOc3nc(NC(=O)Nc2cc1Cl)cnc3C#N

InChI Key: InChIKey=YZOXGVGMAHYWKG-UHFFFAOYSA-N

Data: 1 IC50

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 15271   
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)
BDBM15271
PNG
(7-chloro-8-[(2-hydroxyethyl)amino]-3-oxo-11,17-dio...)
Show SMILES OCCNc1cc2OCCCCCOc3nc(NC(=O)Nc2cc1Cl)cnc3C#N
Show InChI InChI=1S/C19H21ClN6O4/c20-12-8-14-16(9-13(12)22-4-5-27)29-6-2-1-3-7-30-18-15(10-21)23-11-17(25-18)26-19(28)24-14/h8-9,11,22,27H,1-7H2,(H2,24,25,26,28)
PDB
MMDB

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PC sid
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Similars

Article
PubMed
n/an/a 2n/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)