BDBM50400179 2,3‐dihydroxy‐6‐(phenylsulfanyl)anthracene‐9,10‐ dione (Ligand 4)::CHEMBL2180319

SMILES Oc1cc2C(=O)c3ccc(Sc4ccccc4)cc3C(=O)c2cc1O

InChI Key InChIKey=JPNPTHYSPUJGKU-UHFFFAOYSA-N

Data  2 KI  1 Kd  1 ITC

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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50400179   

TargetInduced myeloid leukemia cell differentiation protein Mcl-1(Homo sapiens (Human))
Dalian University of Technology

Curated by ChEMBL
LigandPNGBDBM50400179(2,3‐dihydroxy‐6‐(phenylsulfanyl)...)
Show SMILES Oc1cc2C(=O)c3ccc(Sc4ccccc4)cc3C(=O)c2cc1O
Show InChI InChI=1S/C20H12O4S/c21-17-9-15-16(10-18(17)22)20(24)14-8-12(6-7-13(14)19(15)23)25-11-4-2-1-3-5-11/h1-10,21-22H
Affinity DataKi:  53nMAssay Description:Binding affinity to Mcl-1 after 30 mins by florescence polarization assayMore data for this Ligand-Target Pair
TargetApoptosis regulator Bcl-2(Homo sapiens (Human))
Dalian University of Technology

Curated by ChEMBL
LigandPNGBDBM50400179(2,3‐dihydroxy‐6‐(phenylsulfanyl)...)
Show SMILES Oc1cc2C(=O)c3ccc(Sc4ccccc4)cc3C(=O)c2cc1O
Show InChI InChI=1S/C20H12O4S/c21-17-9-15-16(10-18(17)22)20(24)14-8-12(6-7-13(14)19(15)23)25-11-4-2-1-3-5-11/h1-10,21-22H
Affinity DataKi:  71nMAssay Description:Binding affinity to Bcl-2 after 30 mins by florescence polarization assayMore data for this Ligand-Target Pair
TargetInduced myeloid leukemia cell differentiation protein Mcl-1 [172-327](Homo sapiens (Human))
Dalian University of Technology

LigandPNGBDBM50400179(2,3‐dihydroxy‐6‐(phenylsulfanyl)...)
Show SMILES Oc1cc2C(=O)c3ccc(Sc4ccccc4)cc3C(=O)c2cc1O
Show InChI InChI=1S/C20H12O4S/c21-17-9-15-16(10-18(17)22)20(24)14-8-12(6-7-13(14)19(15)23)25-11-4-2-1-3-5-11/h1-10,21-22H
Affinity DataKd:  1.47E+3nMpH: 8.0 T: 2°CAssay 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...More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 50400179   

CellInduced myeloid leukemia cell differentiation protein Mcl-1 (aa 172-327)(Homo sapiens (Human))
Dalian University of Technology

SyringePNGBDBM50400179(2,3‐dihydroxy‐6‐(phenylsulfanyl)...)
ITC DataΔG°: -8.00kcal/mole −TΔS°: -2.79kcal/mole ΔH°: -5.21kcal/mole logk: 7.40E+5
pH: 8.0 T: 25.00°C