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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 362.3
BDBM50400178
Wt: 348.3
BDBM50400179
Wt: 390.4
BDBM50400180
Wt: 319.1
BDBM50400181
Wt: 240.2
BDBM50400182
Wt: 240.2
BDBM50400183

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 18 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50400180
PNG
(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
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13n/an/an/an/an/an/an/an/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
PNG
(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
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24n/an/an/an/an/an/an/an/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


(Homo sapiens (human))
BDBM50400178
PNG
(2,3‐dihydroxy‐6‐[(4‐ methy...)
Show SMILES Cc1ccc(Sc2ccc3C(=O)c4cc(O)c(O)cc4C(=O)c3c2)cc1
Show InChI InChI=1S/C21H14O4S/c1-11-2-4-12(5-3-11)26-13-6-7-14-15(8-13)21(25)17-10-19(23)18(22)9-16(17)20(14)24/h2-10,22-23H,1H3
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38n/an/an/an/an/an/an/an/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))
BDBM50400178
PNG
(2,3‐dihydroxy‐6‐[(4‐ methy...)
Show SMILES Cc1ccc(Sc2ccc3C(=O)c4cc(O)c(O)cc4C(=O)c3c2)cc1
Show InChI InChI=1S/C21H14O4S/c1-11-2-4-12(5-3-11)26-13-6-7-14-15(8-13)21(25)17-10-19(23)18(22)9-16(17)20(14)24/h2-10,22-23H,1H3
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44n/an/an/an/an/an/an/an/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


(Homo sapiens (human))
BDBM50400179
PNG
(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
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53n/an/an/an/an/an/an/an/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))
BDBM50400179
PNG
(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
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71n/an/an/an/an/an/an/an/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


(Homo sapiens (human))
BDBM50400181
PNG
(6‐bromo‐2,3‐dihydroxyanthracene&...)
Show SMILES Oc1cc2C(=O)c3ccc(Br)cc3C(=O)c2cc1O
Show InChI InChI=1S/C14H7BrO4/c15-6-1-2-7-8(3-6)14(19)10-5-12(17)11(16)4-9(10)13(7)18/h1-5,16-17H
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107n/an/an/an/an/an/an/an/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))
BDBM50400181
PNG
(6‐bromo‐2,3‐dihydroxyanthracene&...)
Show SMILES Oc1cc2C(=O)c3ccc(Br)cc3C(=O)c2cc1O
Show InChI InChI=1S/C14H7BrO4/c15-6-1-2-7-8(3-6)14(19)10-5-12(17)11(16)4-9(10)13(7)18/h1-5,16-17H
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132n/an/an/an/an/an/an/an/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


(Homo sapiens (human))
BDBM50400182
PNG
(2,3‐dihydroxyanthracene‐9,10‐dio...)
Show SMILES Oc1cc2C(=O)c3ccccc3C(=O)c2cc1O
Show InChI InChI=1S/C14H8O4/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6,15-16H
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312n/an/an/an/an/an/an/an/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))
BDBM50400182
PNG
(2,3‐dihydroxyanthracene‐9,10‐dio...)
Show SMILES Oc1cc2C(=O)c3ccccc3C(=O)c2cc1O
Show InChI InChI=1S/C14H8O4/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6,15-16H
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420n/an/an/an/an/an/an/an/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
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50400183
PNG
(Purpuro (Ligand 1) | XANTHOPURPURIN)
Show SMILES Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H
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1.70E+3n/an/an/an/an/an/an/an/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


(Homo sapiens (human))
BDBM50400183
PNG
(Purpuro (Ligand 1) | XANTHOPURPURIN)
Show SMILES Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H
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2.27E+3n/an/an/an/an/an/an/an/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
Mcl-1 (residues 172-327)


(Homo sapiens (Human))
BDBM50400182
PNG
(2,3‐dihydroxyanthracene‐9,10‐dio...)
Show SMILES Oc1cc2C(=O)c3ccccc3C(=O)c2cc1O
Show InChI InChI=1S/C14H8O4/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6,15-16H
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n/an/an/a 1.85E+3n/an/an/a8.025



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
Mcl-1 (residues 172-327)


(Homo sapiens (Human))
BDBM50400183
PNG
(Purpuro (Ligand 1) | XANTHOPURPURIN)
Show SMILES Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H
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n/an/an/a 1.35E+6n/an/an/a8.025



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
Mcl-1 (residues 172-327)


(Homo sapiens (Human))
BDBM50400180
PNG
(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
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PubMed
n/an/an/a 238n/an/an/a8.025



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
Mcl-1 (residues 172-327)


(Homo sapiens (Human))
BDBM50400179
PNG
(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
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Article
PubMed
n/an/an/a 1.47E+3n/an/an/a8.025



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
Mcl-1 (residues 172-327)


(Homo sapiens (Human))
BDBM50400178
PNG
(2,3‐dihydroxy‐6‐[(4‐ methy...)
Show SMILES Cc1ccc(Sc2ccc3C(=O)c4cc(O)c(O)cc4C(=O)c3c2)cc1
Show InChI InChI=1S/C21H14O4S/c1-11-2-4-12(5-3-11)26-13-6-7-14-15(8-13)21(25)17-10-19(23)18(22)9-16(17)20(14)24/h2-10,22-23H,1H3
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n/an/an/a 950n/an/an/a8.025



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
Mcl-1 (residues 172-327)


(Homo sapiens (Human))
BDBM50400181
PNG
(6‐bromo‐2,3‐dihydroxyanthracene&...)
Show SMILES Oc1cc2C(=O)c3ccc(Br)cc3C(=O)c2cc1O
Show InChI InChI=1S/C14H7BrO4/c15-6-1-2-7-8(3-6)14(19)10-5-12(17)11(16)4-9(10)13(7)18/h1-5,16-17H
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n/an/an/a 1.84E+3n/an/an/a8.025



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 (change energy unit to kcal/mol)

Found 6 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Mcl-1 (residues 172-327)

(Homo sapiens (Human))
BDBM50400180
JPEG
(2,3‐dihydroxy‐6‐[(4‐ isopr...)
GoogleScholar
PDB
PC cid
PC sid
-38-20.1-17.86.66825



Dalian University of Technology





Chem Biol Drug Des 82: 394-400 (2013)

Mcl-1 (residues 172-327)

(Homo sapiens (Human))
BDBM50400178
JPEG
(2,3‐dihydroxy‐6‐[(4‐ methy...)
GoogleScholar
PDB
PC cid
PC sid
-34.5-14.3-20.26.04825



Dalian University of Technology





Chem Biol Drug Des 82: 394-400 (2013)

Mcl-1 (residues 172-327)

(Homo sapiens (Human))
BDBM50400179
JPEG
(2,3‐dihydroxy‐6‐(phenylsulfanyl)...)
GoogleScholar
PDB
PC cid
PC sid
-33.5-11.7-21.85.87825



Dalian University of Technology





Chem Biol Drug Des 82: 394-400 (2013)

Mcl-1 (residues 172-327)

(Homo sapiens (Human))
BDBM50400182
JPEG
(2,3‐dihydroxyanthracene‐9,10‐dio...)
GoogleScholar
PDB
PC cid
PC sid
-32.9-7.33-25.55.76825



Dalian University of Technology





Chem Biol Drug Des 82: 394-400 (2013)

Mcl-1 (residues 172-327)

(Homo sapiens (Human))
BDBM50400181
JPEG
(6‐bromo‐2,3‐dihydroxyanthracene&...)
GoogleScholar
PDB
PC cid
PC sid
-32.7-10.3-22.45.73825



Dalian University of Technology





Chem Biol Drug Des 82: 394-400 (2013)

Mcl-1 (residues 172-327)

(Homo sapiens (Human))
BDBM50400183
JPEG
(Purpuro (Ligand 1) | XANTHOPURPURIN)
GoogleScholar
PDB
CHEBI
PC cid
PC sid
-16.5-10.4-6.072.89825



Dalian University of Technology





Chem Biol Drug Des 82: 394-400 (2013)