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BDBM14649 (3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one::indolinone analog 13

SMILES: COc1cc(ccc1O)-c1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1

InChI Key: InChIKey=AYSXURJZVXBSRV-WJDWOHSUSA-N

Data: 1 KI  2 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 3 hits for monomerid = 14649   
Target
(Institution)
LigandTarget
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)
BDBM14649
PNG
((3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-
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PC cid
PC sid
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AffyNet 
PDB
Article
PubMed
32n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM14649
PNG
((3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-
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PubMed
n/an/a 7n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-Chk1after 30 mins


Bioorg Med Chem Lett 20: 5065-8 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM14649
PNG
((3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-
PDB
MMDB

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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...


Bioorg Med Chem Lett 16: 421-6 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)