BindingDB logo
myBDB logout

BDBM50519050 CHEMBL4465591

SMILES: CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccc(OCC(=O)N2CCN(C)CC2)c(Cl)c1C

InChI Key: InChIKey=XKNZTTZZSSEBJN-HSZRJFAPSA-N

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50519050   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/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))		BDBM50519050
PNG
(CHEMBL4465591)
Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccc(OCC(=O)N2CCN(C)CC2)c(Cl)c1C |r,wU:10.10,(39.71,-17.53,;38.94,-16.19,;37.4,-16.19,;36.5,-17.44,;35.03,-16.97,;33.7,-17.75,;32.36,-16.98,;32.36,-15.43,;33.69,-14.66,;33.69,-13.12,;32.36,-12.35,;32.35,-10.81,;31.02,-10.05,;31.03,-8.5,;29.69,-7.74,;28.36,-8.51,;28.37,-10.06,;29.7,-10.82,;31.02,-13.13,;29.69,-12.36,;31.03,-14.66,;35.03,-15.42,;36.5,-14.95,;36.96,-13.48,;35.94,-12.35,;36.41,-10.89,;37.92,-10.56,;38.39,-9.09,;39.89,-8.77,;40.36,-7.3,;39.33,-6.16,;41.87,-6.98,;42.91,-8.13,;44.41,-7.81,;44.88,-6.34,;46.37,-5.94,;43.85,-5.2,;42.34,-5.52,;38.95,-11.7,;40.45,-11.37,;38.48,-13.17,;39.51,-14.31,)|
Show InChI InChI=1S/C31H33ClN4O5S/c1-4-24-26(21-10-11-22(28(32)19(21)2)40-17-25(37)36-14-12-35(3)13-15-36)27-29(33-18-34-30(27)42-24)41-23(31(38)39)16-20-8-6-5-7-9-20/h5-11,18,23H,4,12-17H2,1-3H3,(H,38,39)/t23-/m1/s1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 21n/an/an/an/an/an/an/an/a



Servier Research Institute of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...

J Med Chem 62: 6913-6924 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00134
More data for this
Ligand-Target Pair