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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 480.6
BDBM68077
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68077
PNG
(2-[[3-aminocarbonyl-5-methyl-4-(4-propan-2-ylpheny...)
Show SMILES [H]C12[#6]-[#6]C([H])([#6](-[#6]1-[#6](-[#8])=O)-[#6](=O)-[#7]-c1sc(-[#6])c(c1-[#6](-[#7])=O)-c1ccc(cc1)-[#6](-[#6])-[#6])\[#6]2=[#6](\[#6])-[#6] |TLB:11:6:32:3.2,THB:8:7:32:3.2|
Show InChI InChI=1S/C27H32N2O4S/c1-12(2)15-6-8-16(9-7-15)20-14(5)34-26(23(20)24(28)30)29-25(31)21-17-10-11-18(19(17)13(3)4)22(21)27(32)33/h6-9,12,17-18,21-22H,10-11H2,1-5H3,(H2,28,30)(H,29,31)(H,32,33)
KEGG

UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 4.87E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68077
PNG
(2-[[3-aminocarbonyl-5-methyl-4-(4-propan-2-ylpheny...)
Show SMILES [H]C12[#6]-[#6]C([H])([#6](-[#6]1-[#6](-[#8])=O)-[#6](=O)-[#7]-c1sc(-[#6])c(c1-[#6](-[#7])=O)-c1ccc(cc1)-[#6](-[#6])-[#6])\[#6]2=[#6](\[#6])-[#6] |TLB:11:6:32:3.2,THB:8:7:32:3.2|
Show InChI InChI=1S/C27H32N2O4S/c1-12(2)15-6-8-16(9-7-15)20-14(5)34-26(23(20)24(28)30)29-25(31)21-17-10-11-18(19(17)13(3)4)22(21)27(32)33/h6-9,12,17-18,21-22H,10-11H2,1-5H3,(H2,28,30)(H,29,31)(H,32,33)
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 4.87E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM68077
PNG
(2-[[3-aminocarbonyl-5-methyl-4-(4-propan-2-ylpheny...)
Show SMILES [H]C12[#6]-[#6]C([H])([#6](-[#6]1-[#6](-[#8])=O)-[#6](=O)-[#7]-c1sc(-[#6])c(c1-[#6](-[#7])=O)-c1ccc(cc1)-[#6](-[#6])-[#6])\[#6]2=[#6](\[#6])-[#6] |TLB:11:6:32:3.2,THB:8:7:32:3.2|
Show InChI InChI=1S/C27H32N2O4S/c1-12(2)15-6-8-16(9-7-15)20-14(5)34-26(23(20)24(28)30)29-25(31)21-17-10-11-18(19(17)13(3)4)22(21)27(32)33/h6-9,12,17-18,21-22H,10-11H2,1-5H3,(H2,28,30)(H,29,31)(H,32,33)
PDB

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UniProtKB/SwissProt

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PCBioAssay
n/an/a 1.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
Corticotropin-releasing factor-binding protein


(Homo sapiens (Human))
BDBM68077
PNG
(2-[[3-aminocarbonyl-5-methyl-4-(4-propan-2-ylpheny...)
Show SMILES [H]C12[#6]-[#6]C([H])([#6](-[#6]1-[#6](-[#8])=O)-[#6](=O)-[#7]-c1sc(-[#6])c(c1-[#6](-[#7])=O)-c1ccc(cc1)-[#6](-[#6])-[#6])\[#6]2=[#6](\[#6])-[#6] |TLB:11:6:32:3.2,THB:8:7:32:3.2|
Show InChI InChI=1S/C27H32N2O4S/c1-12(2)15-6-8-16(9-7-15)20-14(5)34-26(23(20)24(28)30)29-25(31)21-17-10-11-18(19(17)13(3)4)22(21)27(32)33/h6-9,12,17-18,21-22H,10-11H2,1-5H3,(H2,28,30)(H,29,31)(H,32,33)
KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 1.88E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2NC5ZS3
More data for this
Ligand-Target Pair
Corticotropin-releasing factor-binding protein


(Homo sapiens (Human))
BDBM68077
PNG
(2-[[3-aminocarbonyl-5-methyl-4-(4-propan-2-ylpheny...)
Show SMILES [H]C12[#6]-[#6]C([H])([#6](-[#6]1-[#6](-[#8])=O)-[#6](=O)-[#7]-c1sc(-[#6])c(c1-[#6](-[#7])=O)-c1ccc(cc1)-[#6](-[#6])-[#6])\[#6]2=[#6](\[#6])-[#6] |TLB:11:6:32:3.2,THB:8:7:32:3.2|
Show InChI InChI=1S/C27H32N2O4S/c1-12(2)15-6-8-16(9-7-15)20-14(5)34-26(23(20)24(28)30)29-25(31)21-17-10-11-18(19(17)13(3)4)22(21)27(32)33/h6-9,12,17-18,21-22H,10-11H2,1-5H3,(H2,28,30)(H,29,31)(H,32,33)
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.59E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VX0F3D
More data for this
Ligand-Target Pair