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BDBM50181892 4-{4-[3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonylaminocarbonyl]phenyl}piperazine-1-carboxylic acid tert-butyl ester::CHEMBL202540

SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O

InChI Key: InChIKey=JOSXDEOFVWZBBY-UHFFFAOYSA-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 = 50181892   
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))
BDBM50181892
PNG
(4-{4-[3-nitro-4-(2-phenylsulfanylethylamino)benzen...)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C30H35N5O7S2/c1-30(2,3)42-29(37)34-18-16-33(17-19-34)23-11-9-22(10-12-23)28(36)32-44(40,41)25-13-14-26(27(21-25)35(38)39)31-15-20-43-24-7-5-4-6-8-24/h4-14,21,31H,15-20H2,1-3H3,(H,32,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
396n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL by fluorescence polarization assay


J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50181892
PNG
(4-{4-[3-nitro-4-(2-phenylsulfanylethylamino)benzen...)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C30H35N5O7S2/c1-30(2,3)42-29(37)34-18-16-33(17-19-34)23-11-9-22(10-12-23)28(36)32-44(40,41)25-13-14-26(27(21-25)35(38)39)31-15-20-43-24-7-5-4-6-8-24/h4-14,21,31H,15-20H2,1-3H3,(H,32,36)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.88E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay


J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50181892
PNG
(4-{4-[3-nitro-4-(2-phenylsulfanylethylamino)benzen...)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C30H35N5O7S2/c1-30(2,3)42-29(37)34-18-16-33(17-19-34)23-11-9-22(10-12-23)28(36)32-44(40,41)25-13-14-26(27(21-25)35(38)39)31-15-20-43-24-7-5-4-6-8-24/h4-14,21,31H,15-20H2,1-3H3,(H,32,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.35E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay


J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair