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BDBM50030764 CHEMBL3342187

SMILES: NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCC\C(=N/Nc4nc5ccccc5s4)c3c2)cc1

InChI Key: InChIKey=JKMWZKPAXZBYEH-JWHWKPFMSA-N

Data: 1 IC50  1 EC50

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 2 hits for monomerid = 50030764   
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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030764
PNG
(CHEMBL3342187)
Show SMILES NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCC\C(=N/Nc4nc5ccccc5s4)c3c2)cc1
Show InChI InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Bioprojet-Biotech

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay


Bioorg Med Chem 23: 1747-57 (2015)


Article DOI: 10.1016/j.bmc.2015.02.060
BindingDB Entry DOI: 10.7270/Q2F191D6
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030764
PNG
(CHEMBL3342187)
Show SMILES NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCC\C(=N/Nc4nc5ccccc5s4)c3c2)cc1
Show InChI InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/an/a 48n/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing in presence of 10% FBS


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair