Found 4 hits Enz. Inhib. hit(s) with Target = 'Induced myeloid leukemia cell differentiation protein Mcl-1' and Ligand = 'BDBM50244129' 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)) | BDBM50244129
(CHEMBL4070674 | US10533010, Example I-199 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cncc(c1)C(O)=O |(24.13,-44.36,;22.67,-43.89,;22.19,-42.43,;20.65,-42.43,;19.74,-41.19,;20.17,-43.9,;18.71,-44.38,;21.42,-44.8,;21.43,-46.35,;20.1,-47.12,;18.77,-46.35,;20.1,-48.66,;21.44,-49.43,;22.77,-48.66,;24.24,-49.14,;24.72,-50.61,;26.23,-50.93,;26.7,-52.39,;28.21,-52.71,;28.68,-54.17,;30.18,-54.49,;30.67,-55.95,;32.17,-56.26,;29.63,-57.1,;30.11,-58.56,;28.13,-56.78,;27.1,-57.92,;27.65,-55.32,;25.15,-47.88,;26.71,-47.95,;27.32,-49.36,;27.73,-46.77,;27.44,-45.24,;26.07,-44.51,;24.65,-45.13,;24.24,-46.63,;22.77,-47.11,;29.22,-47.17,;30.29,-46.08,;31.78,-46.48,;32.18,-47.97,;31.09,-49.06,;29.6,-48.66,;31.48,-50.55,;32.97,-50.95,;30.39,-51.63,)| Show InChI InChI=1S/C35H35Cl2N5O4/c1-19-14-25(15-20(2)31(19)37)46-13-6-8-26-27-9-10-28(36)30(29-21(3)39-40(5)22(29)4)32(27)42-12-7-11-41(34(43)33(26)42)24-16-23(35(44)45)17-38-18-24/h9-10,14-18H,6-8,11-13H2,1-5H3,(H,44,45) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| <1 | 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)) | BDBM50244129
(CHEMBL4070674 | US10533010, Example I-199 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cncc(c1)C(O)=O |(24.13,-44.36,;22.67,-43.89,;22.19,-42.43,;20.65,-42.43,;19.74,-41.19,;20.17,-43.9,;18.71,-44.38,;21.42,-44.8,;21.43,-46.35,;20.1,-47.12,;18.77,-46.35,;20.1,-48.66,;21.44,-49.43,;22.77,-48.66,;24.24,-49.14,;24.72,-50.61,;26.23,-50.93,;26.7,-52.39,;28.21,-52.71,;28.68,-54.17,;30.18,-54.49,;30.67,-55.95,;32.17,-56.26,;29.63,-57.1,;30.11,-58.56,;28.13,-56.78,;27.1,-57.92,;27.65,-55.32,;25.15,-47.88,;26.71,-47.95,;27.32,-49.36,;27.73,-46.77,;27.44,-45.24,;26.07,-44.51,;24.65,-45.13,;24.24,-46.63,;22.77,-47.11,;29.22,-47.17,;30.29,-46.08,;31.78,-46.48,;32.18,-47.97,;31.09,-49.06,;29.6,-48.66,;31.48,-50.55,;32.97,-50.95,;30.39,-51.63,)| Show InChI InChI=1S/C35H35Cl2N5O4/c1-19-14-25(15-20(2)31(19)37)46-13-6-8-26-27-9-10-28(36)30(29-21(3)39-40(5)22(29)4)32(27)42-12-7-11-41(34(43)33(26)42)24-16-23(35(44)45)17-38-18-24/h9-10,14-18H,6-8,11-13H2,1-5H3,(H,44,45) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 1.30 | 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)) | BDBM50244129
(CHEMBL4070674 | US10533010, Example I-199 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cncc(c1)C(O)=O |(24.13,-44.36,;22.67,-43.89,;22.19,-42.43,;20.65,-42.43,;19.74,-41.19,;20.17,-43.9,;18.71,-44.38,;21.42,-44.8,;21.43,-46.35,;20.1,-47.12,;18.77,-46.35,;20.1,-48.66,;21.44,-49.43,;22.77,-48.66,;24.24,-49.14,;24.72,-50.61,;26.23,-50.93,;26.7,-52.39,;28.21,-52.71,;28.68,-54.17,;30.18,-54.49,;30.67,-55.95,;32.17,-56.26,;29.63,-57.1,;30.11,-58.56,;28.13,-56.78,;27.1,-57.92,;27.65,-55.32,;25.15,-47.88,;26.71,-47.95,;27.32,-49.36,;27.73,-46.77,;27.44,-45.24,;26.07,-44.51,;24.65,-45.13,;24.24,-46.63,;22.77,-47.11,;29.22,-47.17,;30.29,-46.08,;31.78,-46.48,;32.18,-47.97,;31.09,-49.06,;29.6,-48.66,;31.48,-50.55,;32.97,-50.95,;30.39,-51.63,)| Show InChI InChI=1S/C35H35Cl2N5O4/c1-19-14-25(15-20(2)31(19)37)46-13-6-8-26-27-9-10-28(36)30(29-21(3)39-40(5)22(29)4)32(27)42-12-7-11-41(34(43)33(26)42)24-16-23(35(44)45)17-38-18-24/h9-10,14-18H,6-8,11-13H2,1-5H3,(H,44,45) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| 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)) | BDBM50244129
(CHEMBL4070674 | US10533010, Example I-199 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cncc(c1)C(O)=O |(24.13,-44.36,;22.67,-43.89,;22.19,-42.43,;20.65,-42.43,;19.74,-41.19,;20.17,-43.9,;18.71,-44.38,;21.42,-44.8,;21.43,-46.35,;20.1,-47.12,;18.77,-46.35,;20.1,-48.66,;21.44,-49.43,;22.77,-48.66,;24.24,-49.14,;24.72,-50.61,;26.23,-50.93,;26.7,-52.39,;28.21,-52.71,;28.68,-54.17,;30.18,-54.49,;30.67,-55.95,;32.17,-56.26,;29.63,-57.1,;30.11,-58.56,;28.13,-56.78,;27.1,-57.92,;27.65,-55.32,;25.15,-47.88,;26.71,-47.95,;27.32,-49.36,;27.73,-46.77,;27.44,-45.24,;26.07,-44.51,;24.65,-45.13,;24.24,-46.63,;22.77,-47.11,;29.22,-47.17,;30.29,-46.08,;31.78,-46.48,;32.18,-47.97,;31.09,-49.06,;29.6,-48.66,;31.48,-50.55,;32.97,-50.95,;30.39,-51.63,)| Show InChI InChI=1S/C35H35Cl2N5O4/c1-19-14-25(15-20(2)31(19)37)46-13-6-8-26-27-9-10-28(36)30(29-21(3)39-40(5)22(29)4)32(27)42-12-7-11-41(34(43)33(26)42)24-16-23(35(44)45)17-38-18-24/h9-10,14-18H,6-8,11-13H2,1-5H3,(H,44,45) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| 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 | |
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