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BDBM50181869 4-((R)-5-dimethylamino-1-phenylsulfanylmethylpentylamino)-N-[2'-methoxy-4'-(3-morpholin-4-ylpropyl)biphenyl-4-carbonyl]-3-nitrobenzenesulfonamide::CHEMBL201947

SMILES: COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCCCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O

InChI Key: InChIKey=HCRVHCSWPNGASC-UUWRZZSWSA-N

Data: 3 KI  2 EC50

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 5 hits for monomerid = 50181869   
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))
BDBM50181869
PNG
(4-((R)-5-dimethylamino-1-phenylsulfanylmethylpenty...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCCCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C41H51N5O7S2/c1-44(2)22-8-7-11-34(30-54-35-12-5-4-6-13-35)42-38-21-19-36(29-39(38)46(48)49)55(50,51)43-41(47)33-17-15-32(16-18-33)37-20-14-31(28-40(37)52-3)10-9-23-45-24-26-53-27-25-45/h4-6,12-21,28-29,34,42H,7-11,22-27,30H2,1-3H3,(H,43,47)/t34-/m1/s1
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<0.5n/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))
BDBM50181869
PNG
(4-((R)-5-dimethylamino-1-phenylsulfanylmethylpenty...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCCCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C41H51N5O7S2/c1-44(2)22-8-7-11-34(30-54-35-12-5-4-6-13-35)42-38-21-19-36(29-39(38)46(48)49)55(50,51)43-41(47)33-17-15-32(16-18-33)37-20-14-31(28-40(37)52-3)10-9-23-45-24-26-53-27-25-45/h4-6,12-21,28-29,34,42H,7-11,22-27,30H2,1-3H3,(H,43,47)/t34-/m1/s1
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59n/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))
BDBM50181869
PNG
(4-((R)-5-dimethylamino-1-phenylsulfanylmethylpenty...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCCCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C41H51N5O7S2/c1-44(2)22-8-7-11-34(30-54-35-12-5-4-6-13-35)42-38-21-19-36(29-39(38)46(48)49)55(50,51)43-41(47)33-17-15-32(16-18-33)37-20-14-31(28-40(37)52-3)10-9-23-45-24-26-53-27-25-45/h4-6,12-21,28-29,34,42H,7-11,22-27,30H2,1-3H3,(H,43,47)/t34-/m1/s1
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215n/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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50181869
PNG
(4-((R)-5-dimethylamino-1-phenylsulfanylmethylpenty...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCCCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C41H51N5O7S2/c1-44(2)22-8-7-11-34(30-54-35-12-5-4-6-13-35)42-38-21-19-36(29-39(38)46(48)49)55(50,51)43-41(47)33-17-15-32(16-18-33)37-20-14-31(28-40(37)52-3)10-9-23-45-24-26-53-27-25-45/h4-6,12-21,28-29,34,42H,7-11,22-27,30H2,1-3H3,(H,43,47)/t34-/m1/s1
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n/an/an/an/a 1.20E+3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin


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))
BDBM50181869
PNG
(4-((R)-5-dimethylamino-1-phenylsulfanylmethylpenty...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCCCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C41H51N5O7S2/c1-44(2)22-8-7-11-34(30-54-35-12-5-4-6-13-35)42-38-21-19-36(29-39(38)46(48)49)55(50,51)43-41(47)33-17-15-32(16-18-33)37-20-14-31(28-40(37)52-3)10-9-23-45-24-26-53-27-25-45/h4-6,12-21,28-29,34,42H,7-11,22-27,30H2,1-3H3,(H,43,47)/t34-/m1/s1
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n/an/an/an/a 6.00E+3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum


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