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2 similar compounds to monomer 50339777

Compile data set for download or QSAR
Wt: 879.4
BDBM50339778
Wt: 785.4
BDBM50388988

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50339778,50388988   
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))
BDBM50388988
PNG
(CHEMBL2063889)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C41H45ClN6O4S2/c1-45(2)23-22-35(30-53-37-9-4-3-5-10-37)43-40-21-20-38(28-41(40)48(49)50)54(51,52)44-34-16-18-36(19-17-34)47-26-24-46(25-27-47)29-32-8-6-7-11-39(32)31-12-14-33(42)15-13-31/h3-21,28,35,43-44H,22-27,29-30H2,1-2H3/t35-/m1/s1
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Article
PubMed
21.8n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50388988
PNG
(CHEMBL2063889)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C41H45ClN6O4S2/c1-45(2)23-22-35(30-53-37-9-4-3-5-10-37)43-40-21-20-38(28-41(40)48(49)50)54(51,52)44-34-16-18-36(19-17-34)47-26-24-46(25-27-47)29-32-8-6-7-11-39(32)31-12-14-33(42)15-13-31/h3-21,28,35,43-44H,22-27,29-30H2,1-2H3/t35-/m1/s1
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24.7n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization ass...


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50339778
PNG
(CHEMBL1689140 | N-{7-[4-(4'-Chloro-biphenyl-2-ylme...)
Show SMILES [O-][N+](=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C45H47ClN8O5S2/c46-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-52-20-22-53(23-21-52)37-14-16-41-43(28-37)47-32-48-45(41)50-61(57,58)39-15-17-42(44(29-39)54(55)56)49-36(18-19-51-24-26-59-27-25-51)31-60-38-7-2-1-3-8-38/h1-17,28-29,32,36,49H,18-27,30-31H2,(H,47,48,50)/t36-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50339778
PNG
(CHEMBL1689140 | N-{7-[4-(4'-Chloro-biphenyl-2-ylme...)
Show SMILES [O-][N+](=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C45H47ClN8O5S2/c46-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-52-20-22-53(23-21-52)37-14-16-41-43(28-37)47-32-48-45(41)50-61(57,58)39-15-17-42(44(29-39)54(55)56)49-36(18-19-51-24-26-59-27-25-51)31-60-38-7-2-1-3-8-38/h1-17,28-29,32,36,49H,18-27,30-31H2,(H,47,48,50)/t36-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of wild type mBimBH3 from Mcl-1 by solution competition assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50388988
PNG
(CHEMBL2063889)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C41H45ClN6O4S2/c1-45(2)23-22-35(30-53-37-9-4-3-5-10-37)43-40-21-20-38(28-41(40)48(49)50)54(51,52)44-34-16-18-36(19-17-34)47-26-24-46(25-27-47)29-32-8-6-7-11-39(32)31-12-14-33(42)15-13-31/h3-21,28,35,43-44H,22-27,29-30H2,1-2H3/t35-/m1/s1
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UniChem

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Article
PubMed
n/an/a 85.3n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50388988
PNG
(CHEMBL2063889)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C41H45ClN6O4S2/c1-45(2)23-22-35(30-53-37-9-4-3-5-10-37)43-40-21-20-38(28-41(40)48(49)50)54(51,52)44-34-16-18-36(19-17-34)47-26-24-46(25-27-47)29-32-8-6-7-11-39(32)31-12-14-33(42)15-13-31/h3-21,28,35,43-44H,22-27,29-30H2,1-2H3/t35-/m1/s1
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n/an/a 88.3n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization ass...


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50339778
PNG
(CHEMBL1689140 | N-{7-[4-(4'-Chloro-biphenyl-2-ylme...)
Show SMILES [O-][N+](=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C45H47ClN8O5S2/c46-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-52-20-22-53(23-21-52)37-14-16-41-43(28-37)47-32-48-45(41)50-61(57,58)39-15-17-42(44(29-39)54(55)56)49-36(18-19-51-24-26-59-27-25-51)31-60-38-7-2-1-3-8-38/h1-17,28-29,32,36,49H,18-27,30-31H2,(H,47,48,50)/t36-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaSCREEN competitive assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM50339778
PNG
(CHEMBL1689140 | N-{7-[4-(4'-Chloro-biphenyl-2-ylme...)
Show SMILES [O-][N+](=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C45H47ClN8O5S2/c46-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-52-20-22-53(23-21-52)37-14-16-41-43(28-37)47-32-48-45(41)50-61(57,58)39-15-17-42(44(29-39)54(55)56)49-36(18-19-51-24-26-59-27-25-51)31-60-38-7-2-1-3-8-38/h1-17,28-29,32,36,49H,18-27,30-31H2,(H,47,48,50)/t36-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of wild type mBimBH3 from human Bcl-w by solution competition assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50388988
PNG
(CHEMBL2063889)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C41H45ClN6O4S2/c1-45(2)23-22-35(30-53-37-9-4-3-5-10-37)43-40-21-20-38(28-41(40)48(49)50)54(51,52)44-34-16-18-36(19-17-34)47-26-24-46(25-27-47)29-32-8-6-7-11-39(32)31-12-14-33(42)15-13-31/h3-21,28,35,43-44H,22-27,29-30H2,1-2H3/t35-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 8X His-tagged human Mcl1 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair