BDBM50158353 CHEMBL3780803::US10858316, Compound 3bj

SMILES: CC(C)CN(c1ccc(Oc2cc(C)c(Cl)c(C)c2)cc1)S(=O)(=O)c1cc(C(O)=O)c(O)c2ccccc12

InChI Key: InChIKey=MVJAELKNEUGDEQ-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50158353   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50158353 (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	PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HX1FJH
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50158353 (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	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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)
					More data for this Ligand-Target Pair
Isoform Bcl-X(L) (Homo sapiens (Human))	BDBM50158353 (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 B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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)
					More data for this Ligand-Target Pair