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BDBM50362147 CHEMBL1940666

SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O

InChI Key: InChIKey=YCKNYAZFPVOKTN-HKBQPEDESA-N

Data: 3 KI

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 = 50362147   
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
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50362147
PNG
(CHEMBL1940666)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C34H32N6O7S2/c1-22(41)37-31(19-24-21-36-29-10-6-5-9-28(24)29)34(43)38-25-13-11-23(12-14-25)33(42)39-49(46,47)27-15-16-30(32(20-27)40(44)45)35-17-18-48-26-7-3-2-4-8-26/h2-16,20-21,31,35-36H,17-19H2,1H3,(H,37,41)(H,38,43)(H,39,42)/t31-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
830n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-2 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 22: 39-44 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.101
BindingDB Entry DOI: 10.7270/Q2MG7PX2
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50362147
PNG
(CHEMBL1940666)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C34H32N6O7S2/c1-22(41)37-31(19-24-21-36-29-10-6-5-9-28(24)29)34(43)38-25-13-11-23(12-14-25)33(42)39-49(46,47)27-15-16-30(32(20-27)40(44)45)35-17-18-48-26-7-3-2-4-8-26/h2-16,20-21,31,35-36H,17-19H2,1H3,(H,37,41)(H,38,43)(H,39,42)/t31-/m0/s1
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.03E+3n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to Mcl-1 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 22: 39-44 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.101
BindingDB Entry DOI: 10.7270/Q2MG7PX2
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50362147
PNG
(CHEMBL1940666)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C34H32N6O7S2/c1-22(41)37-31(19-24-21-36-29-10-6-5-9-28(24)29)34(43)38-25-13-11-23(12-14-25)33(42)39-49(46,47)27-15-16-30(32(20-27)40(44)45)35-17-18-48-26-7-3-2-4-8-26/h2-16,20-21,31,35-36H,17-19H2,1H3,(H,37,41)(H,38,43)(H,39,42)/t31-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.45E+3n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xL by competitive fluorescence polarization assay


Bioorg Med Chem Lett 22: 39-44 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.101
BindingDB Entry DOI: 10.7270/Q2MG7PX2
More data for this
Ligand-Target Pair