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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 437.5
BDBM68186
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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
Envelope glycoprotein gp160


(Human immunodeficiency virus 1)
BDBM68186
PNG
(2-({[5-[4-(tert-butyl)phenyl]-2-(methoxycarbonyl)-...)
Show SMILES COC(=O)c1sc(cc1NC(=O)c1ccccc1C(O)=O)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C24H23NO5S/c1-24(2,3)15-11-9-14(10-12-15)19-13-18(20(31-19)23(29)30-4)25-21(26)16-7-5-6-8-17(16)22(27)28/h5-13H,1-4H3,(H,25,26)(H,27,28)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
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KEGG
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.50E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus 1)
BDBM68186
PNG
(2-({[5-[4-(tert-butyl)phenyl]-2-(methoxycarbonyl)-...)
Show SMILES COC(=O)c1sc(cc1NC(=O)c1ccccc1C(O)=O)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C24H23NO5S/c1-24(2,3)15-11-9-14(10-12-15)19-13-18(20(31-19)23(29)30-4)25-21(26)16-7-5-6-8-17(16)22(27)28/h5-13H,1-4H3,(H,25,26)(H,27,28)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.94E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KD1WBN
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68186
PNG
(2-({[5-[4-(tert-butyl)phenyl]-2-(methoxycarbonyl)-...)
Show SMILES COC(=O)c1sc(cc1NC(=O)c1ccccc1C(O)=O)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C24H23NO5S/c1-24(2,3)15-11-9-14(10-12-15)19-13-18(20(31-19)23(29)30-4)25-21(26)16-7-5-6-8-17(16)22(27)28/h5-13H,1-4H3,(H,25,26)(H,27,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars

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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM68186
PNG
(2-({[5-[4-(tert-butyl)phenyl]-2-(methoxycarbonyl)-...)
Show SMILES COC(=O)c1sc(cc1NC(=O)c1ccccc1C(O)=O)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C24H23NO5S/c1-24(2,3)15-11-9-14(10-12-15)19-13-18(20(31-19)23(29)30-4)25-21(26)16-7-5-6-8-17(16)22(27)28/h5-13H,1-4H3,(H,25,26)(H,27,28)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars

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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68186
PNG
(2-({[5-[4-(tert-butyl)phenyl]-2-(methoxycarbonyl)-...)
Show SMILES COC(=O)c1sc(cc1NC(=O)c1ccccc1C(O)=O)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C24H23NO5S/c1-24(2,3)15-11-9-14(10-12-15)19-13-18(20(31-19)23(29)30-4)25-21(26)16-7-5-6-8-17(16)22(27)28/h5-13H,1-4H3,(H,25,26)(H,27,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars

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/Q28C9TQN
More data for this
Ligand-Target Pair