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BDBM50013867 CHEMBL3265299

SMILES: OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O

InChI Key: InChIKey=CTGZINWTGVOSRK-UHFFFAOYSA-N

Data: 5 KI  2 IC50

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 7 hits for monomerid = 50013867   
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))
BDBM50013867
PNG
(CHEMBL3265299)
Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
Show InChI InChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27)
PDB
MMDB

NCI pathway
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B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
180n/an/an/an/an/an/an/an/a



University of Michigan Medical School

Curated by ChEMBL


Assay Description
Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescenc...


J Med Chem 57: 4111-33 (2014)


Article DOI: 10.1021/jm500010b
BindingDB Entry DOI: 10.7270/Q20003NC
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM50013867
PNG
(CHEMBL3265299)
Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
Show InChI InChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC sid
UniChem
Article
PubMed
1.58E+3n/an/an/an/an/an/an/an/a



University of Michigan Medical School

Curated by ChEMBL


Assay Description
Displacement of Flu-BID/FAM-BID from His-tagged BCLW (1 to 155) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence ...


J Med Chem 57: 4111-33 (2014)


Article DOI: 10.1021/jm500010b
BindingDB Entry DOI: 10.7270/Q20003NC
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM50013867
PNG
(CHEMBL3265299)
Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
Show InChI InChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27)
PDB
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3.36E+3n/an/an/an/an/an/an/an/a



University of Michigan Medical School

Curated by ChEMBL


Assay Description
Displacement of Flu-BID/FAM-BID from His-tagged A1-BFL-1 (1 to 151) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluoresce...


J Med Chem 57: 4111-33 (2014)


Article DOI: 10.1021/jm500010b
BindingDB Entry DOI: 10.7270/Q20003NC
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50013867
PNG
(CHEMBL3265299)
Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
Show InChI InChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27)
PDB

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antibodypedia
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7.56E+3n/an/an/an/an/an/an/an/a



University of Michigan Medical School

Curated by ChEMBL


Assay Description
Displacement of Flu-BID/FAM-BID from His-tagged BCL2 (1 to 202) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence ...


J Med Chem 57: 4111-33 (2014)


Article DOI: 10.1021/jm500010b
BindingDB Entry DOI: 10.7270/Q20003NC
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50013867
PNG
(CHEMBL3265299)
Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
Show InChI InChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
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PC cid
PC sid
UniChem
Article
PubMed
1.06E+4n/an/an/an/an/an/an/an/a



University of Michigan Medical School

Curated by ChEMBL


Assay Description
Displacement of Flu-BID/FAM-BID from His-tagged BCLX-L (1 to 209) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescenc...


J Med Chem 57: 4111-33 (2014)


Article DOI: 10.1021/jm500010b
BindingDB Entry DOI: 10.7270/Q20003NC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50013867
PNG
(CHEMBL3265299)
Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
Show InChI InChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27)
PDB
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n/an/a 180n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of MCL1 (unknown origin)


ACS Med Chem Lett 5: 1308-12 (2014)


Article DOI: 10.1021/ml500388q
BindingDB Entry DOI: 10.7270/Q2FN17VP
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50013867
PNG
(CHEMBL3265299)
Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
Show InChI InChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27)
PDB
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NCI pathway
KEGG

B.MOAD
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CHEMBL
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Article
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n/an/a 1.45E+3n/an/an/an/an/an/a



University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal b...


J Med Chem 57: 4111-33 (2014)


Article DOI: 10.1021/jm500010b
BindingDB Entry DOI: 10.7270/Q20003NC
More data for this
Ligand-Target Pair