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BDBM50519624 CHEMBL4468645

SMILES: [H][C@@]12CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc34)COc3ccc(cc13)C(=O)NS(=O)(=O)[C@H](C)CC\C=C\[C@@H]2O

InChI Key: InChIKey=BHVJUQVROJMZJB-MQTRKTCISA-N

Data: 1 KI

PDB links: 1 PDB ID matches this monomer.

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 = 50519624   
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))		BDBM50519624
PNG
(CHEMBL4468645)
Show SMILES [H][C@@]12CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc34)COc3ccc(cc13)C(=O)NS(=O)(=O)[C@H](C)CC\C=C\[C@@H]2O |r,t:42|
Show InChI InChI=1S/C31H37ClN2O5S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38/h3,7,9-10,12-13,15-16,20,23,25,28,35H,2,4-6,8,11,14,17-19H2,1H3,(H,33,36)/b7-3+/t20-,23+,25-,28+,31+/m1/s1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
 0.0400n/an/an/an/an/an/an/an/a



Normandie Univiversit�

Curated by ChEMBL


Assay Description
Inhibition of TAMRA-labeled BIM BH3 peptide binding to human Mcl1 (171 to 327 residues) incubated for 120 mins by fluorescence polarization

J Med Chem 63: 928-943 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00983
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)