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BDBM21434 N-Benylpiperazine derivative, 23j::N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene)sulfonyl]-4-(4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)benzamide

SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1

InChI Key: InChIKey=UHIJFHPHVXEEAI-GDLZYMKVSA-N

Data: 5 KI  1 IC50  3 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 6 hits for monomerid = 21434   
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))
BDBM21434
PNG
(N-Benylpiperazine derivative, 23j | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 |r|
Show InChI InChI=1S/C37H41F3N6O5S2/c1-43(2)19-18-29(26-52-31-9-4-3-5-10-31)41-34-17-16-32(24-35(34)46(48)49)53(50,51)42-36(47)27-12-14-30(15-13-27)45-22-20-44(21-23-45)25-28-8-6-7-11-33(28)37(38,39)40/h3-17,24,29,41H,18-23,25-26H2,1-2H3,(H,42,47)/t29-/m1/s1
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<0.5n/a 85n/a 390n/an/an/an/a



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)


Article DOI: 10.1021/jm061152t
BindingDB Entry DOI: 10.7270/Q2V69GVV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM21434
PNG
(N-Benylpiperazine derivative, 23j | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 |r|
Show InChI InChI=1S/C37H41F3N6O5S2/c1-43(2)19-18-29(26-52-31-9-4-3-5-10-31)41-34-17-16-32(24-35(34)46(48)49)53(50,51)42-36(47)27-12-14-30(15-13-27)45-22-20-44(21-23-45)25-28-8-6-7-11-33(28)37(38,39)40/h3-17,24,29,41H,18-23,25-26H2,1-2H3,(H,42,47)/t29-/m1/s1
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<1n/an/an/a 130n/an/an/an/a



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)


Article DOI: 10.1021/jm061152t
BindingDB Entry DOI: 10.7270/Q2V69GVV
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM21434
PNG
(N-Benylpiperazine derivative, 23j | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 |r|
Show InChI InChI=1S/C37H41F3N6O5S2/c1-43(2)19-18-29(26-52-31-9-4-3-5-10-31)41-34-17-16-32(24-35(34)46(48)49)53(50,51)42-36(47)27-12-14-30(15-13-27)45-22-20-44(21-23-45)25-28-8-6-7-11-33(28)37(38,39)40/h3-17,24,29,41H,18-23,25-26H2,1-2H3,(H,42,47)/t29-/m1/s1
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3.5n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM21434
PNG
(N-Benylpiperazine derivative, 23j | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 |r|
Show InChI InChI=1S/C37H41F3N6O5S2/c1-43(2)19-18-29(26-52-31-9-4-3-5-10-31)41-34-17-16-32(24-35(34)46(48)49)53(50,51)42-36(47)27-12-14-30(15-13-27)45-22-20-44(21-23-45)25-28-8-6-7-11-33(28)37(38,39)40/h3-17,24,29,41H,18-23,25-26H2,1-2H3,(H,42,47)/t29-/m1/s1
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KEGG

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PC sid
UniChem
Article
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49n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bcl-W expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by ...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog


(Mus musculus (Mouse))
BDBM21434
PNG
(N-Benylpiperazine derivative, 23j | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 |r|
Show InChI InChI=1S/C37H41F3N6O5S2/c1-43(2)19-18-29(26-52-31-9-4-3-5-10-31)41-34-17-16-32(24-35(34)46(48)49)53(50,51)42-36(47)27-12-14-30(15-13-27)45-22-20-44(21-23-45)25-28-8-6-7-11-33(28)37(38,39)40/h3-17,24,29,41H,18-23,25-26H2,1-2H3,(H,42,47)/t29-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of BODIPY-Bak conjugated peptide from GST-tagged mouse wild type MCL1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by f...


Bioorg Med Chem Lett 21: 4951-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.134
BindingDB Entry DOI: 10.7270/Q2DB8287
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM21434
PNG
(N-Benylpiperazine derivative, 23j | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 |r|
Show InChI InChI=1S/C37H41F3N6O5S2/c1-43(2)19-18-29(26-52-31-9-4-3-5-10-31)41-34-17-16-32(24-35(34)46(48)49)53(50,51)42-36(47)27-12-14-30(15-13-27)45-22-20-44(21-23-45)25-28-8-6-7-11-33(28)37(38,39)40/h3-17,24,29,41H,18-23,25-26H2,1-2H3,(H,42,47)/t29-/m1/s1
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n/an/an/an/a 390n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.042
BindingDB Entry DOI: 10.7270/Q20K29TQ
More data for this
Ligand-Target Pair