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BDBM50086698 CHEMBL3426319

SMILES: OC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3CCCn1c23

InChI Key: InChIKey=XOMAOOTVWOCYAD-UHFFFAOYSA-N

Data: 3 KI

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 = 50086698   
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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50086698
PNG
(CHEMBL3426319)
Show SMILES OC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3CCCn1c23
Show InChI InChI=1S/C25H23NO3/c27-25(28)24-21(20-12-3-9-18-10-5-15-26(24)23(18)20)13-6-16-29-22-14-4-8-17-7-1-2-11-19(17)22/h1-4,7-9,11-12,14H,5-6,10,13,15-16H2,(H,27,28)
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
310n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay


J Med Chem 58: 3794-805 (2015)


Article DOI: 10.1021/jm501984f
BindingDB Entry DOI: 10.7270/Q24X59HH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50086698
PNG
(CHEMBL3426319)
Show SMILES OC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3CCCn1c23
Show InChI InChI=1S/C25H23NO3/c27-25(28)24-21(20-12-3-9-18-10-5-15-26(24)23(18)20)13-6-16-29-22-14-4-8-17-7-1-2-11-19(17)22/h1-4,7-9,11-12,14H,5-6,10,13,15-16H2,(H,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
7.30E+3n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay


J Med Chem 58: 3794-805 (2015)


Article DOI: 10.1021/jm501984f
BindingDB Entry DOI: 10.7270/Q24X59HH
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50086698
PNG
(CHEMBL3426319)
Show SMILES OC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3CCCn1c23
Show InChI InChI=1S/C25H23NO3/c27-25(28)24-21(20-12-3-9-18-10-5-15-26(24)23(18)20)13-6-16-29-22-14-4-8-17-7-1-2-11-19(17)22/h1-4,7-9,11-12,14H,5-6,10,13,15-16H2,(H,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
>2.00E+4n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide from Bcl-xL (unknown origin) incubated for 1.5 hrs by FPA competition assay


J Med Chem 58: 3794-805 (2015)


Article DOI: 10.1021/jm501984f
BindingDB Entry DOI: 10.7270/Q24X59HH
More data for this
Ligand-Target Pair