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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Myeloid cell leukemia 1 (Mcl-1)'   
Target
(Institution)
LigandTarget
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
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203869
PNG
(7-(3-((4-Borono-3-formylphenoxy)methyl)-1,5-dimeth...)
Show SMILES Cc1c(c(COc2ccc(B(O)O)c(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c([nH]c12)C(O)=O
Show InChI InChI=1S/C35H32BN3O7/c1-21-32(30(38-39(21)2)20-46-24-15-16-29(36(43)44)23(18-24)19-40)28-12-6-11-26-27(34(35(41)42)37-33(26)28)13-7-17-45-31-14-5-9-22-8-3-4-10-25(22)31/h3-6,8-12,14-16,18-19,37,43-44H,7,13,17,20H2,1-2H3,(H,41,42)
PDB

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0.900n/a 3.40n/an/an/an/an/an/a



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)

More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203875
PNG
(7-(3-((4-Borono-3-formylphenoxy)methyl)-1,5-dimeth...)
Show SMILES Cc1c(c(COc2ccc(B(O)O)c(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(C)c12
Show InChI InChI=1S/C36H34BN3O7/c1-22-33(31(38-40(22)3)21-47-25-16-17-30(37(44)45)24(19-25)20-41)29-13-7-12-27-28(35(36(42)43)39(2)34(27)29)14-8-18-46-32-15-6-10-23-9-4-5-11-26(23)32/h4-7,9-13,15-17,19-20,44-45H,8,14,18,21H2,1-3H3,(H,42,43)
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1.20n/a 4.20n/an/an/an/an/an/a



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)

More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203870
PNG
(7-(3-((3-Acetyl-4-boronophenoxy)methyl)-1,5-dimeth...)
Show SMILES CC(=O)c1cc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O)ccc1B(O)O
Show InChI InChI=1S/C36H34BN3O7/c1-21-33(31(39-40(21)3)20-47-24-16-17-30(37(44)45)29(19-24)22(2)41)28-13-7-12-26-27(35(36(42)43)38-34(26)28)14-8-18-46-32-15-6-10-23-9-4-5-11-25(23)32/h4-7,9-13,15-17,19,38,44-45H,8,14,18,20H2,1-3H3,(H,42,43)
PDB

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1.20n/a 4.70n/an/an/an/an/an/a



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)

More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203876
PNG
(Mcl-1 inhibitor 12)
Show SMILES CCc1nn(C)c(CC)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12
Show InChI InChI=1S/C36H42N4O4/c1-4-30-33(31(5-2)38(3)37-30)29-15-9-14-27-28(16-10-22-44-32-17-8-12-25-11-6-7-13-26(25)32)35(36(41)42)40(34(27)29)19-18-39-20-23-43-24-21-39/h6-9,11-15,17H,4-5,10,16,18-24H2,1-3H3,(H,41,42)
PDB

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1.60n/a 5.96n/an/an/an/an/an/a



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)

More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203871
PNG
(7-(3-((3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyr...)
Show SMILES Cc1c(c(COc2cccc(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c([nH]c12)C(O)=O
Show InChI InChI=1S/C35H31N3O5/c1-22-32(30(37-38(22)2)21-43-25-12-5-9-23(19-25)20-39)29-15-7-14-27-28(34(35(40)41)36-33(27)29)16-8-18-42-31-17-6-11-24-10-3-4-13-26(24)31/h3-7,9-15,17,19-20,36H,8,16,18,21H2,1-2H3,(H,40,41)
PDB

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16n/a 59.5n/an/an/an/an/an/a



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)

More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203873
PNG
(7-(3-((4-Boronophenoxy)methyl)-1,5-dimethyl-1H-pyr...)
Show SMILES CC1C(C(COc2ccc(cc2)B(O)O)NN1C)c1cccc2C(CCCOc3cccc4ccccc34)C(Nc12)C(O)=O
Show InChI InChI=1/C34H38BN3O6/c1-21-31(29(37-38(21)2)20-44-24-17-15-23(16-18-24)35(41)42)28-12-6-11-26-27(33(34(39)40)36-32(26)28)13-7-19-43-30-14-5-9-22-8-3-4-10-25(22)30/h3-6,8-12,14-18,21,27,29,31,33,36-37,41-42H,7,13,19-20H2,1-2H3,(H,39,40)
PDB

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44n/a 162n/an/an/an/an/an/a



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)

More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203872
PNG
(7-(3-((3-Acetylphenoxy)methyl)-1,5-dimethyl-1H-pyr...)
Show SMILES CC(=O)c1cccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O)c1
Show InChI InChI=1S/C36H33N3O5/c1-22-33(31(38-39(22)3)21-44-26-13-6-12-25(20-26)23(2)40)30-16-8-15-28-29(35(36(41)42)37-34(28)30)17-9-19-43-32-18-7-11-24-10-4-5-14-27(24)32/h4-8,10-16,18,20,37H,9,17,19,21H2,1-3H3,(H,41,42)
PDB

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64n/a 237n/an/an/an/an/an/a



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)

More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203874
PNG
(Mcl-1 inhibitor 10)
Show SMILES Cc1c(c(COc2ccccc2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c([nH]c12)C(O)=O
Show InChI InChI=1S/C34H31N3O4/c1-22-31(29(36-37(22)2)21-41-24-13-4-3-5-14-24)28-17-9-16-26-27(33(34(38)39)35-32(26)28)18-10-20-40-30-19-8-12-23-11-6-7-15-25(23)30/h3-9,11-17,19,35H,10,18,20-21H2,1-2H3,(H,38,39)
PDB

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104n/a 383n/an/an/an/an/an/a



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)

More data for this
Ligand-Target Pair