BDBM50400180 2,3‐dihydroxy‐6‐[(4‐ isopropylphenyl)sulfanyl]anthracene‐9,10‐dione (Ligand 6)::CHEMBL2180320

SMILES: CC(C)c1ccc(Sc2ccc3C(=O)c4cc(O)c(O)cc4C(=O)c3c2)cc1

InChI Key: InChIKey=LMCZCWWAGOARCM-UHFFFAOYSA-N

Data: 2 KI  1 Kd  1 ITC

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 = 50400180   

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))	BDBM50400180 (2,3‐dihydroxy‐6‐[(4‐ isopr...) Show SMILES CC(C)c1ccc(Sc2ccc3C(=O)c4cc(O)c(O)cc4C(=O)c3c2)cc1 Show InChI InChI=1S/C23H18O4S/c1-12(2)13-3-5-14(6-4-13)28-15-7-8-16-17(9-15)23(27)19-11-21(25)20(24)10-18(19)22(16)26/h3-12,24-25H,1-2H3	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalian University of Technology Curated by ChEMBL					Assay Description Binding affinity to Mcl-1 after 30 mins by florescence polarization assay				J Med Chem 55: 10735-41 (2012) Article DOI: 10.1021/jm301504b BindingDB Entry DOI: 10.7270/Q26Q1ZCM
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50400180 (2,3‐dihydroxy‐6‐[(4‐ isopr...) Show SMILES CC(C)c1ccc(Sc2ccc3C(=O)c4cc(O)c(O)cc4C(=O)c3c2)cc1 Show InChI InChI=1S/C23H18O4S/c1-12(2)13-3-5-14(6-4-13)28-15-7-8-16-17(9-15)23(27)19-11-21(25)20(24)10-18(19)22(16)26/h3-12,24-25H,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalian University of Technology Curated by ChEMBL					Assay Description Binding affinity to Bcl-2 after 30 mins by florescence polarization assay				J Med Chem 55: 10735-41 (2012) Article DOI: 10.1021/jm301504b BindingDB Entry DOI: 10.7270/Q26Q1ZCM
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (aa 172-327) (Homo sapiens (Human))	BDBM50400180 (2,3‐dihydroxy‐6‐[(4‐ isopr...) Show SMILES CC(C)c1ccc(Sc2ccc3C(=O)c4cc(O)c(O)cc4C(=O)c3c2)cc1 Show InChI InChI=1S/C23H18O4S/c1-12(2)13-3-5-14(6-4-13)28-15-7-8-16-17(9-15)23(27)19-11-21(25)20(24)10-18(19)22(16)26/h3-12,24-25H,1-2H3	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	238	n/a	n/a	n/a	8.0	25
Dalian University of Technology					Assay Description ITC experiments were carried out using iTC200 (Microcal LLC, Northampton, MA, USA) with each of the compounds 1-6 and Mcl-1 protein. The heat of rea...				Chem Biol Drug Des 82: 394-400 (2013) Article DOI: 10.1111/cbdd.12161 BindingDB Entry DOI: 10.7270/Q2NZ869Q
					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 50400180

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Induced myeloid leukemia cell differentiation protein Mcl-1 (aa 172-327) (Homo sapiens (Human))	BDBM50400180 (2,3‐dihydroxy‐6‐[(4‐ isopr...)	GoogleScholar PDB	PC cid PC sid		-9.08	-4.80	-4.25	6.66	8	25
Dalian University of Technology					Chem Biol Drug Des 82: 394-400 (2013)