Found 4 hits Enz. Inhib. hit(s) with Target = 'Induced myeloid leukemia cell differentiation protein Mcl-1' and Ligand = 'BDBM50244113' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244113
(CHEMBL4096922 | US10533010, Example I-182 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1cccc(n1)C(O)=O |(72.11,-44.42,;70.64,-43.95,;70.16,-42.48,;68.62,-42.49,;67.71,-41.24,;68.15,-43.95,;66.69,-44.43,;69.4,-44.86,;69.41,-46.4,;68.08,-47.17,;66.74,-46.4,;68.07,-48.72,;69.41,-49.49,;70.74,-48.72,;72.22,-49.2,;72.69,-50.66,;74.2,-50.98,;74.68,-52.44,;76.18,-52.76,;76.66,-54.23,;78.16,-54.54,;78.64,-56,;80.15,-56.31,;77.61,-57.15,;78.09,-58.62,;76.1,-56.83,;75.07,-57.98,;75.62,-55.37,;73.13,-47.94,;72.22,-46.69,;70.74,-47.17,;74.67,-47.94,;75.44,-49.27,;75.44,-46.61,;76.98,-46.61,;77.74,-45.28,;79.27,-45.27,;80.05,-46.61,;79.28,-47.94,;77.74,-47.94,;80.05,-49.28,;81.59,-49.28,;79.28,-50.61,)| Show InChI InChI=1S/C32H31Cl2N5O4/c1-16-14-20(15-17(2)28(16)34)43-13-7-8-21-22-11-12-23(33)27(26-18(3)38-39(5)19(26)4)29(22)37-30(21)31(40)36-25-10-6-9-24(35-25)32(41)42/h6,9-12,14-15,37H,7-8,13H2,1-5H3,(H,41,42)(H,35,36,40) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2RX9G8J |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244113
(CHEMBL4096922 | US10533010, Example I-182 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1cccc(n1)C(O)=O |(72.11,-44.42,;70.64,-43.95,;70.16,-42.48,;68.62,-42.49,;67.71,-41.24,;68.15,-43.95,;66.69,-44.43,;69.4,-44.86,;69.41,-46.4,;68.08,-47.17,;66.74,-46.4,;68.07,-48.72,;69.41,-49.49,;70.74,-48.72,;72.22,-49.2,;72.69,-50.66,;74.2,-50.98,;74.68,-52.44,;76.18,-52.76,;76.66,-54.23,;78.16,-54.54,;78.64,-56,;80.15,-56.31,;77.61,-57.15,;78.09,-58.62,;76.1,-56.83,;75.07,-57.98,;75.62,-55.37,;73.13,-47.94,;72.22,-46.69,;70.74,-47.17,;74.67,-47.94,;75.44,-49.27,;75.44,-46.61,;76.98,-46.61,;77.74,-45.28,;79.27,-45.27,;80.05,-46.61,;79.28,-47.94,;77.74,-47.94,;80.05,-49.28,;81.59,-49.28,;79.28,-50.61,)| Show InChI InChI=1S/C32H31Cl2N5O4/c1-16-14-20(15-17(2)28(16)34)43-13-7-8-21-22-11-12-23(33)27(26-18(3)38-39(5)19(26)4)29(22)37-30(21)31(40)36-25-10-6-9-24(35-25)32(41)42/h6,9-12,14-15,37H,7-8,13H2,1-5H3,(H,41,42)(H,35,36,40) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| US Patent
| <50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
US Patent
| Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ... |
US Patent US10533010 (2020)
BindingDB Entry DOI: 10.7270/Q2T72KVG |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244113
(CHEMBL4096922 | US10533010, Example I-182 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1cccc(n1)C(O)=O |(72.11,-44.42,;70.64,-43.95,;70.16,-42.48,;68.62,-42.49,;67.71,-41.24,;68.15,-43.95,;66.69,-44.43,;69.4,-44.86,;69.41,-46.4,;68.08,-47.17,;66.74,-46.4,;68.07,-48.72,;69.41,-49.49,;70.74,-48.72,;72.22,-49.2,;72.69,-50.66,;74.2,-50.98,;74.68,-52.44,;76.18,-52.76,;76.66,-54.23,;78.16,-54.54,;78.64,-56,;80.15,-56.31,;77.61,-57.15,;78.09,-58.62,;76.1,-56.83,;75.07,-57.98,;75.62,-55.37,;73.13,-47.94,;72.22,-46.69,;70.74,-47.17,;74.67,-47.94,;75.44,-49.27,;75.44,-46.61,;76.98,-46.61,;77.74,-45.28,;79.27,-45.27,;80.05,-46.61,;79.28,-47.94,;77.74,-47.94,;80.05,-49.28,;81.59,-49.28,;79.28,-50.61,)| Show InChI InChI=1S/C32H31Cl2N5O4/c1-16-14-20(15-17(2)28(16)34)43-13-7-8-21-22-11-12-23(33)27(26-18(3)38-39(5)19(26)4)29(22)37-30(21)31(40)36-25-10-6-9-24(35-25)32(41)42/h6,9-12,14-15,37H,7-8,13H2,1-5H3,(H,41,42)(H,35,36,40) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 96 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL... |
J Med Chem 61: 2410-2421 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01155
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244113
(CHEMBL4096922 | US10533010, Example I-182 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1cccc(n1)C(O)=O |(72.11,-44.42,;70.64,-43.95,;70.16,-42.48,;68.62,-42.49,;67.71,-41.24,;68.15,-43.95,;66.69,-44.43,;69.4,-44.86,;69.41,-46.4,;68.08,-47.17,;66.74,-46.4,;68.07,-48.72,;69.41,-49.49,;70.74,-48.72,;72.22,-49.2,;72.69,-50.66,;74.2,-50.98,;74.68,-52.44,;76.18,-52.76,;76.66,-54.23,;78.16,-54.54,;78.64,-56,;80.15,-56.31,;77.61,-57.15,;78.09,-58.62,;76.1,-56.83,;75.07,-57.98,;75.62,-55.37,;73.13,-47.94,;72.22,-46.69,;70.74,-47.17,;74.67,-47.94,;75.44,-49.27,;75.44,-46.61,;76.98,-46.61,;77.74,-45.28,;79.27,-45.27,;80.05,-46.61,;79.28,-47.94,;77.74,-47.94,;80.05,-49.28,;81.59,-49.28,;79.28,-50.61,)| Show InChI InChI=1S/C32H31Cl2N5O4/c1-16-14-20(15-17(2)28(16)34)43-13-7-8-21-22-11-12-23(33)27(26-18(3)38-39(5)19(26)4)29(22)37-30(21)31(40)36-25-10-6-9-24(35-25)32(41)42/h6,9-12,14-15,37H,7-8,13H2,1-5H3,(H,41,42)(H,35,36,40) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL... |
J Med Chem 61: 2410-2421 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01155
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
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