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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Induced myeloid leukemia cell differentiation protein Mcl-1' and Ligand = 'BDBM50158353'   
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))
BDBM50158353
PNG
(CHEMBL3780803 | US10858316, Compound 3bj)
Show SMILES CC(C)CN(c1ccc(Oc2cc(C)c(Cl)c(C)c2)cc1)S(=O)(=O)c1cc(C(O)=O)c(O)c2ccccc12
Show InChI InChI=1S/C29H28ClNO6S/c1-17(2)16-31(20-9-11-21(12-10-20)37-22-13-18(3)27(30)19(4)14-22)38(35,36)26-15-25(29(33)34)28(32)24-8-6-5-7-23(24)26/h5-15,17,32H,16H2,1-4H3,(H,33,34)
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
80n/an/an/an/an/an/an/an/a



UNIVERSITY OF MARYLAND, BALTIMORE

US Patent


Assay Description
Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed mo...


US Patent US10858316 (2020)


BindingDB Entry DOI: 10.7270/Q20R9SHV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50158353
PNG
(CHEMBL3780803 | US10858316, Compound 3bj)
Show SMILES CC(C)CN(c1ccc(Oc2cc(C)c(Cl)c(C)c2)cc1)S(=O)(=O)c1cc(C(O)=O)c(O)c2ccccc12
Show InChI InChI=1S/C29H28ClNO6S/c1-17(2)16-31(20-9-11-21(12-10-20)37-22-13-18(3)27(30)19(4)14-22)38(35,36)26-15-25(29(33)34)28(32)24-8-6-5-7-23(24)26/h5-15,17,32H,16H2,1-4H3,(H,33,34)
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
80n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expressed in Escherichia coli assessed as inhibition of interaction with Ba...


Eur J Med Chem 113: 273-92 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.006
BindingDB Entry DOI: 10.7270/Q2HX1FJH
More data for this
Ligand-Target Pair