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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50047317   
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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159947
PNG
(CHEMBL3785235)
Show SMILES CC(C)CC(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C27H33Cl2N3O5S/c1-16(2)12-24(33)30-9-11-38(35,36)32-27(34)26-22(21-8-7-19(28)15-23(21)31-26)6-5-10-37-20-13-17(3)25(29)18(4)14-20/h7-8,13-16,31H,5-6,9-12H2,1-4H3,(H,30,33)(H,32,34)
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10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159946
PNG
(CHEMBL3787025)
Show SMILES CCC(CC)C(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C28H35Cl2N3O5S/c1-5-19(6-2)27(34)31-11-13-39(36,37)33-28(35)26-23(22-10-9-20(29)16-24(22)32-26)8-7-12-38-21-14-17(3)25(30)18(4)15-21/h9-10,14-16,19,32H,5-8,11-13H2,1-4H3,(H,31,34)(H,33,35)
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16n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159939
PNG
(CHEMBL3786947)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2ccccc2C(F)(F)F)cc(C)c1Cl
Show InChI InChI=1S/C30H28Cl2F3N3O5S/c1-17-14-20(15-18(2)26(17)32)43-12-5-7-22-21-10-9-19(31)16-25(21)37-27(22)29(40)38-44(41,42)13-11-36-28(39)23-6-3-4-8-24(23)30(33,34)35/h3-4,6,8-10,14-16,37H,5,7,11-13H2,1-2H3,(H,36,39)(H,38,40)
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18n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159934
PNG
(CHEMBL3785823)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2ccoc2)cc(C)c1Cl
Show InChI InChI=1S/C27H27Cl2N3O6S/c1-16-12-20(13-17(2)24(16)29)38-9-3-4-22-21-6-5-19(28)14-23(21)31-25(22)27(34)32-39(35,36)11-8-30-26(33)18-7-10-37-15-18/h5-7,10,12-15,31H,3-4,8-9,11H2,1-2H3,(H,30,33)(H,32,34)
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19n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159933
PNG
(CHEMBL3786092 | US10093640, Example 232 | US108440...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2ccco2)cc(C)c1Cl
Show InChI InChI=1S/C27H27Cl2N3O6S/c1-16-13-19(14-17(2)24(16)29)37-10-3-5-21-20-8-7-18(28)15-22(20)31-25(21)27(34)32-39(35,36)12-9-30-26(33)23-6-4-11-38-23/h4,6-8,11,13-15,31H,3,5,9-10,12H2,1-2H3,(H,30,33)(H,32,34)
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53n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159945
PNG
(CHEMBL3785666 | US10093640, Example 253 | US108440...)
Show SMILES CC(C)C(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C26H31Cl2N3O5S/c1-15(2)25(32)29-9-11-37(34,35)31-26(33)24-21(20-8-7-18(27)14-22(20)30-24)6-5-10-36-19-12-16(3)23(28)17(4)13-19/h7-8,12-15,30H,5-6,9-11H2,1-4H3,(H,29,32)(H,31,33)
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66n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159940
PNG
(CHEMBL3785228 | US10093640, Example 255 | US108440...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2cccc(c2)C(F)(F)F)cc(C)c1Cl
Show InChI InChI=1S/C30H28Cl2F3N3O5S/c1-17-13-22(14-18(2)26(17)32)43-11-4-7-24-23-9-8-21(31)16-25(23)37-27(24)29(40)38-44(41,42)12-10-36-28(39)19-5-3-6-20(15-19)30(33,34)35/h3,5-6,8-9,13-16,37H,4,7,10-12H2,1-2H3,(H,36,39)(H,38,40)
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79n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159944
PNG
(CHEMBL3786244 | US10093640, Example 252 | US108440...)
Show SMILES CCC(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C25H29Cl2N3O5S/c1-4-22(31)28-9-11-36(33,34)30-25(32)24-20(19-8-7-17(26)14-21(19)29-24)6-5-10-35-18-12-15(2)23(27)16(3)13-18/h7-8,12-14,29H,4-6,9-11H2,1-3H3,(H,28,31)(H,30,32)
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87n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159949
PNG
(CHEMBL3787178 | US10093640, Example 216 | US108440...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C26H24Cl2N2O4S/c1-16-13-19(14-17(2)24(16)28)34-12-6-9-22-21-11-10-18(27)15-23(21)29-25(22)26(31)30-35(32,33)20-7-4-3-5-8-20/h3-5,7-8,10-11,13-15,29H,6,9,12H2,1-2H3,(H,30,31)
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91n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159937
PNG
(CHEMBL3786582)
Show SMILES Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)NS(=O)(=O)CCNC(=O)c2cccc(F)c2)cc(C)c1Cl
Show InChI InChI=1S/C29H29ClFN3O5S/c1-18-15-22(16-19(2)26(18)30)39-13-6-10-24-23-9-3-4-11-25(23)33-27(24)29(36)34-40(37,38)14-12-32-28(35)20-7-5-8-21(31)17-20/h3-5,7-9,11,15-17,33H,6,10,12-14H2,1-2H3,(H,32,35)(H,34,36)
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100n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159943
PNG
(CHEMBL3786650 | US10093640, Example 254 | US108440...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)C(F)(F)F)cc(C)c1Cl
Show InChI InChI=1S/C24H24Cl2F3N3O5S/c1-13-10-16(11-14(2)20(13)26)37-8-3-4-18-17-6-5-15(25)12-19(17)31-21(18)22(33)32-38(35,36)9-7-30-23(34)24(27,28)29/h5-6,10-12,31H,3-4,7-9H2,1-2H3,(H,30,34)(H,32,33)
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116n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159938
PNG
(CHEMBL3785558)
Show SMILES Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)NS(=O)(=O)CCNC(=O)c2ccc(F)cc2)cc(C)c1Cl
Show InChI InChI=1S/C29H29ClFN3O5S/c1-18-16-22(17-19(2)26(18)30)39-14-5-7-24-23-6-3-4-8-25(23)33-27(24)29(36)34-40(37,38)15-13-32-28(35)20-9-11-21(31)12-10-20/h3-4,6,8-12,16-17,33H,5,7,13-15H2,1-2H3,(H,32,35)(H,34,36)
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117n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159941
PNG
(CHEMBL3787037)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2ccc(cc2)C(F)(F)F)cc(C)c1Cl
Show InChI InChI=1S/C30H28Cl2F3N3O5S/c1-17-14-22(15-18(2)26(17)32)43-12-3-4-24-23-10-9-21(31)16-25(23)37-27(24)29(40)38-44(41,42)13-11-36-28(39)19-5-7-20(8-6-19)30(33,34)35/h5-10,14-16,37H,3-4,11-13H2,1-2H3,(H,36,39)(H,38,40)
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119n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159942
PNG
(CHEMBL3785851 | US10093640, Example 251 | US108440...)
Show SMILES CC(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C24H27Cl2N3O5S/c1-14-11-18(12-15(2)22(14)26)34-9-4-5-20-19-7-6-17(25)13-21(19)28-23(20)24(31)29-35(32,33)10-8-27-16(3)30/h6-7,11-13,28H,4-5,8-10H2,1-3H3,(H,27,30)(H,29,31)
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209n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159935
PNG
(CHEMBL3785127)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2cc(n[nH]2)-c2ccccc2O)cc(C)c1Cl
Show InChI InChI=1S/C32H31Cl2N5O6S/c1-18-14-21(15-19(2)29(18)34)45-12-5-7-23-22-10-9-20(33)16-25(22)36-30(23)32(42)39-46(43,44)13-11-35-31(41)27-17-26(37-38-27)24-6-3-4-8-28(24)40/h3-4,6,8-10,14-17,36,40H,5,7,11-13H2,1-2H3,(H,35,41)(H,37,38)(H,39,42)
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308n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159936
PNG
(CHEMBL3786317 | US10093640, Example 160 | US108440...)
Show SMILES Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)NS(=O)(=O)CCNC(=O)c2ccccc2F)cc(C)c1Cl
Show InChI InChI=1S/C29H29ClFN3O5S/c1-18-16-20(17-19(2)26(18)30)39-14-7-10-22-21-8-4-6-12-25(21)33-27(22)29(36)34-40(37,38)15-13-32-28(35)23-9-3-5-11-24(23)31/h3-6,8-9,11-12,16-17,33H,7,10,13-15H2,1-2H3,(H,32,35)(H,34,36)
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336n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159948
PNG
(CHEMBL3785312 | US10093640, Example 131 | US108440...)
Show SMILES Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C26H25ClN2O4S/c1-17-15-19(16-18(2)24(17)27)33-14-8-12-22-21-11-6-7-13-23(21)28-25(22)26(30)29-34(31,32)20-9-4-3-5-10-20/h3-7,9-11,13,15-16,28H,8,12,14H2,1-2H3,(H,29,30)
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
361n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after...


J Med Chem 59: 2054-66 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01660
BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)