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BDBM50448452 CHEMBL3126119

SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(c(C)c1)-c1cccc2c(CCCOc3cccc4ccccc34)c(nn12)C(O)=O

InChI Key: InChIKey=BNBDPYUSBJEPGX-UUWRZZSWSA-N

Data: 2 IC50

PDB links: 2 PDB IDs match 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 = 50448452   
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))
BDBM50448452
PNG
(CHEMBL3126119)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(c(C)c1)-c1cccc2c(CCCOc3cccc4ccccc34)c(nn12)C(O)=O
Show InChI InChI=1S/C47H46N6O8S2/c1-31-28-33(46(54)50-63(59,60)36-22-24-40(43(29-36)53(57)58)48-34(25-26-51(2)3)30-62-35-14-5-4-6-15-35)21-23-37(31)41-18-10-19-42-39(45(47(55)56)49-52(41)42)17-11-27-61-44-20-9-13-32-12-7-8-16-38(32)44/h4-10,12-16,18-24,28-29,34,48H,11,17,25-27,30H2,1-3H3,(H,50,54)(H,55,56)/t34-/m1/s1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 610n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay


J Med Chem 56: 9635-45 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcl-xL/BAK


(Homo sapiens)
BDBM50448452
PNG
(CHEMBL3126119)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(c(C)c1)-c1cccc2c(CCCOc3cccc4ccccc34)c(nn12)C(O)=O
Show InChI InChI=1S/C47H46N6O8S2/c1-31-28-33(46(54)50-63(59,60)36-22-24-40(43(29-36)53(57)58)48-34(25-26-51(2)3)30-62-35-14-5-4-6-15-35)21-23-37(31)41-18-10-19-42-39(45(47(55)56)49-52(41)42)17-11-27-61-44-20-9-13-32-12-7-8-16-38(32)44/h4-10,12-16,18-24,28-29,34,48H,11,17,25-27,30H2,1-3H3,(H,50,54)(H,55,56)/t34-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 4.40n/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)

More data for this
Ligand-Target Pair