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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'Bcl-2 homologous antagonist/killer'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM50485616
PNG
(CHEMBL2089286)
Show SMILES CC1(C)C2CC[C@@]1(CS(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)C(=O)C2
Show InChI InChI=1S/C34H38ClN3O4S/c1-33(2)27-15-16-34(33,31(39)21-27)23-43(41,42)36-32(40)25-9-13-29(14-10-25)38-19-17-37(18-20-38)22-26-5-3-4-6-30(26)24-7-11-28(35)12-8-24/h3-14,27H,15-23H2,1-2H3,(H,36,40)/t27?,34-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM50485617
PNG
(CHEMBL2089289)
Show SMILES Clc1ccc(cc1)-c1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C36H42ClN3O3S/c37-32-9-5-29(6-10-32)34-4-2-1-3-31(34)25-39-14-16-40(17-15-39)33-11-7-30(8-12-33)35(41)38-44(42,43)18-13-36-22-26-19-27(23-36)21-28(20-26)24-36/h1-12,26-28H,13-25H2,(H,38,41)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM50485618
PNG
(CHEMBL2089290)
Show SMILES Clc1ccc(cc1)-c1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C35H40ClN3O3S/c36-31-9-5-28(6-10-31)33-4-2-1-3-30(33)23-38-13-15-39(16-14-38)32-11-7-29(8-12-32)34(40)37-43(41,42)24-35-20-25-17-26(21-35)19-27(18-25)22-35/h1-12,25-27H,13-24H2,(H,37,40)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM50485619
PNG
(CHEMBL2089291)
Show SMILES Clc1ccc(cc1)-c1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C34H39ClN4O3S/c35-30-9-5-27(6-10-30)32-4-2-1-3-29(32)23-38-13-15-39(16-14-38)31-11-7-28(8-12-31)33(40)36-43(41,42)37-34-20-24-17-25(21-34)19-26(18-24)22-34/h1-12,24-26,37H,13-23H2,(H,36,40)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM50485620
PNG
(CHEMBL2089293)
Show SMILES Clc1ccc(cc1)-c1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)CC12CC3CC(C1)CCC(C3)C2
Show InChI InChI=1S/C36H42ClN3O3S/c37-32-11-7-29(8-12-32)34-4-2-1-3-31(34)24-39-15-17-40(18-16-39)33-13-9-30(10-14-33)35(41)38-44(42,43)25-36-21-26-5-6-27(22-36)20-28(19-26)23-36/h1-4,7-14,26-28H,5-6,15-25H2,(H,38,41)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM50485627
PNG
(CHEMBL2089283)
Show SMILES CC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C28H32ClN3O3S/c1-28(2,3)36(34,35)30-27(33)22-10-14-25(15-11-22)32-18-16-31(17-19-32)20-23-6-4-5-7-26(23)21-8-12-24(29)13-9-21/h4-15H,16-20H2,1-3H3,(H,30,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM50485622
PNG
(CHEMBL2089284)
Show SMILES Clc1ccc(cc1)-c1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C34H38ClN3O3S/c35-30-9-5-27(6-10-30)32-4-2-1-3-29(32)23-37-13-15-38(16-14-37)31-11-7-28(8-12-31)33(39)36-42(40,41)34-20-24-17-25(21-34)19-26(18-24)22-34/h1-12,24-26H,13-23H2,(H,36,39)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM50485623
PNG
(CHEMBL2089287)
Show SMILES C[C@@]12C[C@@](C)([C@@H](CS(=O)(=O)NC(=O)c3ccc(cc3)N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)CC1)C2(C)C
Show InChI InChI=1S/C36H44ClN3O3S/c1-34(2)35(3)18-17-29(36(34,4)25-35)24-44(42,43)38-33(41)27-11-15-31(16-12-27)40-21-19-39(20-22-40)23-28-7-5-6-8-32(28)26-9-13-30(37)14-10-26/h5-16,29H,17-25H2,1-4H3,(H,38,41)/t29-,35+,36+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM50485624
PNG
(CHEMBL2089292)
Show SMILES Clc1ccc(cc1)-c1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)CC12CC3CC1CC(C2)C3
Show InChI InChI=1S/C34H38ClN3O3S/c35-30-9-5-26(6-10-30)32-4-2-1-3-28(32)22-37-13-15-38(16-14-37)31-11-7-27(8-12-31)33(39)36-42(40,41)23-34-20-24-17-25(21-34)19-29(34)18-24/h1-12,24-25,29H,13-23H2,(H,36,39)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM50485625
PNG
(CHEMBL2089288)
Show SMILES C[C@]12C[C@](C)([C@H](CS(=O)(=O)NC(=O)c3ccc(cc3)N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)CC1)C2(C)C
Show InChI InChI=1S/C36H44ClN3O3S/c1-34(2)35(3)18-17-29(36(34,4)25-35)24-44(42,43)38-33(41)27-11-15-31(16-12-27)40-21-19-39(20-22-40)23-28-7-5-6-8-32(28)26-9-13-30(37)14-10-26/h5-16,29H,17-25H2,1-4H3,(H,38,41)/t29-,35+,36+/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM50485626
PNG
(CHEMBL2089285)
Show SMILES CC1(C)C2CC[C@]1(CS(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)C(=O)C2
Show InChI InChI=1S/C34H38ClN3O4S/c1-33(2)27-15-16-34(33,31(39)21-27)23-43(41,42)36-32(40)25-9-13-29(14-10-25)38-19-17-37(18-20-38)22-26-5-3-4-6-30(26)24-7-11-28(35)12-8-24/h3-14,27H,15-23H2,1-2H3,(H,36,40)/t27?,34-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair
Bcl-2 homologous antagonist/killer


(Homo sapiens)
BDBM50485621
PNG
(CHEMBL2089281)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C25H26ClN3O3S/c1-33(31,32)27-25(30)20-8-12-23(13-9-20)29-16-14-28(15-17-29)18-21-4-2-3-5-24(21)19-6-10-22(26)11-7-19/h2-13H,14-18H2,1H3,(H,27,30)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mcl1-BAK interaction


ACS Med Chem Lett 3: 579-83 (2012)


BindingDB Entry DOI: 10.7270/Q23X89GW
More data for this
Ligand-Target Pair