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BDBM50424734 CHEMBL2314198

SMILES: OC(=O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12

InChI Key: InChIKey=IQTBMDSOBZUIII-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50424734   
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))
BDBM50424734
PNG
(CHEMBL2314198)
Show SMILES OC(=O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12
Show InChI InChI=1S/C22H19NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)
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330n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence p...


J Med Chem 56: 15-30 (2013)


Article DOI: 10.1021/jm301448p
BindingDB Entry DOI: 10.7270/Q29G5P46
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50424734
PNG
(CHEMBL2314198)
Show SMILES OC(=O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12
Show InChI InChI=1S/C22H19NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)
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340n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serum albumin


(Homo sapiens (Human))
BDBM50424734
PNG
(CHEMBL2314198)
Show SMILES OC(=O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12
Show InChI InChI=1S/C22H19NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)
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400n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of probe S1 from recombinant human serum albumin domain 3 after 5 mins by fluorescence polarization assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50424734
PNG
(CHEMBL2314198)
Show SMILES OC(=O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12
Show InChI InChI=1S/C22H19NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)
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2.70E+3n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay


J Med Chem 56: 15-30 (2013)


Article DOI: 10.1021/jm301448p
BindingDB Entry DOI: 10.7270/Q29G5P46
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50424734
PNG
(CHEMBL2314198)
Show SMILES OC(=O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12
Show InChI InChI=1S/C22H19NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)
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7.30E+3n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay in presence of 1% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50424734
PNG
(CHEMBL2314198)
Show SMILES OC(=O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12
Show InChI InChI=1S/C22H19NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)
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>1.50E+4n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay


J Med Chem 56: 15-30 (2013)


Article DOI: 10.1021/jm301448p
BindingDB Entry DOI: 10.7270/Q29G5P46
More data for this
Ligand-Target Pair