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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Induced myeloid leukemia cell differentiation protein Mcl-1' and Ligand = 'BDBM50159997'   
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))
BDBM50159997
PNG
(CHEMBL3785426)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccnc(NC2Cc3ccccc3C2)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.32,5.64,;13.64,7.14,;14.98,7.91,;14.96,9.47,;13.62,10.23,;12.28,9.44,;12.3,7.9,;11.17,6.86,;8.78,2.77,)|
Show InChI InChI=1S/C40H40Cl2N6O4S/c1-22-17-29(18-23(2)37(22)42)52-16-8-11-31-32-12-13-33(41)36(35-24(3)46-48(5)25(35)4)38(32)45-39(31)40(49)47-53(50,51)30-14-15-43-34(21-30)44-28-19-26-9-6-7-10-27(26)20-28/h6-7,9-10,12-15,17-18,21,28,45H,8,11,16,19-20H2,1-5H3,(H,43,44)(H,47,49)
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159997
PNG
(CHEMBL3785426)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccnc(NC2Cc3ccccc3C2)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.32,5.64,;13.64,7.14,;14.98,7.91,;14.96,9.47,;13.62,10.23,;12.28,9.44,;12.3,7.9,;11.17,6.86,;8.78,2.77,)|
Show InChI InChI=1S/C40H40Cl2N6O4S/c1-22-17-29(18-23(2)37(22)42)52-16-8-11-31-32-12-13-33(41)36(35-24(3)46-48(5)25(35)4)38(32)45-39(31)40(49)47-53(50,51)30-14-15-43-34(21-30)44-28-19-26-9-6-7-10-27(26)20-28/h6-7,9-10,12-15,17-18,21,28,45H,8,11,16,19-20H2,1-5H3,(H,43,44)(H,47,49)
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
<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)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50159997
PNG
(CHEMBL3785426)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccnc(NC2Cc3ccccc3C2)c1 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;6.46,4.07,;7.21,5.42,;8.75,5.44,;9.54,4.11,;11.08,4.13,;11.83,5.48,;13.32,5.64,;13.64,7.14,;14.98,7.91,;14.96,9.47,;13.62,10.23,;12.28,9.44,;12.3,7.9,;11.17,6.86,;8.78,2.77,)|
Show InChI InChI=1S/C40H40Cl2N6O4S/c1-22-17-29(18-23(2)37(22)42)52-16-8-11-31-32-12-13-33(41)36(35-24(3)46-48(5)25(35)4)38(32)45-39(31)40(49)47-53(50,51)30-14-15-43-34(21-30)44-28-19-26-9-6-7-10-27(26)20-28/h6-7,9-10,12-15,17-18,21,28,45H,8,11,16,19-20H2,1-5H3,(H,43,44)(H,47,49)
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
61n/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)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair