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PubMed code 24215352

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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))
BDBM50448451
PNG
(CHEMBL3126120)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1cc(C)c(c(C)c1)-c1cccc2c(CCCOc3cccc4ccccc34)c(nn12)C(O)=O
Show InChI InChI=1S/C48H48N6O8S2/c1-31-27-34(47(55)51-64(60,61)37-22-23-40(43(29-37)54(58)59)49-35(24-25-52(3)4)30-63-36-15-6-5-7-16-36)28-32(2)45(31)42-20-11-19-41-39(46(48(56)57)50-53(41)42)18-12-26-62-44-21-10-14-33-13-8-9-17-38(33)44/h5-11,13-17,19-23,27-29,35,49H,12,18,24-26,30H2,1-4H3,(H,51,55)(H,56,57)/t35-/m1/s1
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n/an/a 88n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay


J Med Chem 56: 9635-45 (2014)


Article DOI: 10.1021/jm401170c
BindingDB Entry DOI: 10.7270/Q2MS3V86
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50448458
PNG
(CHEMBL3126113)
Show SMILES OC(=O)c1nn2c(cccc2c1CCCOc1cccc2ccccc12)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C28H22N2O5/c31-27(32)20-15-13-19(14-16-20)23-10-4-11-24-22(26(28(33)34)29-30(23)24)9-5-17-35-25-12-3-7-18-6-1-2-8-21(18)25/h1-4,6-8,10-16H,5,9,17H2,(H,31,32)(H,33,34)
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n/an/a 540n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay


J Med Chem 56: 9635-45 (2014)


Article DOI: 10.1021/jm401170c
BindingDB Entry DOI: 10.7270/Q2MS3V86
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50448452
PNG
(CHEMBL3126119)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(c(C)c1)-c1cccc2c(CCCOc3cccc4ccccc34)c(nn12)C(O)=O
Show InChI InChI=1S/C47H46N6O8S2/c1-31-28-33(46(54)50-63(59,60)36-22-24-40(43(29-36)53(57)58)48-34(25-26-51(2)3)30-62-35-14-5-4-6-15-35)21-23-37(31)41-18-10-19-42-39(45(47(55)56)49-52(41)42)17-11-27-61-44-20-9-13-32-12-7-8-16-38(32)44/h4-10,12-16,18-24,28-29,34,48H,11,17,25-27,30H2,1-3H3,(H,50,54)(H,55,56)/t34-/m1/s1
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n/an/a 610n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay


J Med Chem 56: 9635-45 (2014)


Article DOI: 10.1021/jm401170c
BindingDB Entry DOI: 10.7270/Q2MS3V86
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50448453
PNG
(CHEMBL3126118)
Show SMILES Cc1cc(ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(nn12)C(O)=O)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C50H48F3N5O9S3/c1-33-30-35(19-21-39(33)43-16-8-17-44-41(47(49(60)61)55-58(43)44)15-9-27-67-45-18-7-11-34-10-5-6-14-40(34)45)48(59)56-70(64,65)38-20-22-42(46(31-38)69(62,63)50(51,52)53)54-36(23-24-57-25-28-66-29-26-57)32-68-37-12-3-2-4-13-37/h2-8,10-14,16-22,30-31,36,54H,9,15,23-29,32H2,1H3,(H,56,59)(H,60,61)/t36-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay


J Med Chem 56: 9635-45 (2014)


Article DOI: 10.1021/jm401170c
BindingDB Entry DOI: 10.7270/Q2MS3V86
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay


J Med Chem 56: 9635-45 (2014)


Article DOI: 10.1021/jm401170c
BindingDB Entry DOI: 10.7270/Q2MS3V86
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50448455
PNG
(CHEMBL3126116)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccccc1
Show InChI InChI=1S/C28H30F3N3O6S3/c29-28(30,31)42(36,37)26-19-24(43(38,39)33-27(35)21-7-3-1-4-8-21)11-12-25(26)32-22(13-14-34-15-17-40-18-16-34)20-41-23-9-5-2-6-10-23/h1-12,19,22,32H,13-18,20H2,(H,33,35)/t22-/m1/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay


J Med Chem 56: 9635-45 (2014)


Article DOI: 10.1021/jm401170c
BindingDB Entry DOI: 10.7270/Q2MS3V86
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50448454
PNG
(CHEMBL3126117)
Show SMILES NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C21H26F3N3O5S3/c22-21(23,24)34(28,29)20-14-18(35(25,30)31)6-7-19(20)26-16(8-9-27-10-12-32-13-11-27)15-33-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15H2,(H2,25,30,31)/t16-/m1/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay


J Med Chem 56: 9635-45 (2014)


Article DOI: 10.1021/jm401170c
BindingDB Entry DOI: 10.7270/Q2MS3V86
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50448456
PNG
(CHEMBL3126115)
Show SMILES CC(C)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C36H42ClF3N4O5S2/c1-24(2)41-32-14-13-30(21-33(32)50(46,47)36(38,39)40)51(48,49)42-34(45)26-7-11-29(12-8-26)44-19-17-43(18-20-44)23-27-22-35(3,4)16-15-31(27)25-5-9-28(37)10-6-25/h5-14,21,24,41H,15-20,22-23H2,1-4H3,(H,42,45)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay


J Med Chem 56: 9635-45 (2014)


Article DOI: 10.1021/jm401170c
BindingDB Entry DOI: 10.7270/Q2MS3V86
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50448457
PNG
(CHEMBL3126114)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(O)=O)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H31ClN2O2/c1-26(2)12-11-24(19-3-7-22(27)8-4-19)21(17-26)18-28-13-15-29(16-14-28)23-9-5-20(6-10-23)25(30)31/h3-10H,11-18H2,1-2H3,(H,30,31)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay


J Med Chem 56: 9635-45 (2014)


Article DOI: 10.1021/jm401170c
BindingDB Entry DOI: 10.7270/Q2MS3V86
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%