BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 396.8
BDBM66253

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

Found 11 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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM66253
PNG
(5-chloranyl-2-methylsulfonyl-N-(4-morpholin-4-ylph...)
Show SMILES CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.17E+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/Q2NK3CGB
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM66253
PNG
(5-chloranyl-2-methylsulfonyl-N-(4-morpholin-4-ylph...)
Show SMILES CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM66253
PNG
(5-chloranyl-2-methylsulfonyl-N-(4-morpholin-4-ylph...)
Show SMILES CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM66253
PNG
(5-chloranyl-2-methylsulfonyl-N-(4-morpholin-4-ylph...)
Show SMILES CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.02E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM66253
PNG
(5-chloranyl-2-methylsulfonyl-N-(4-morpholin-4-ylph...)
Show SMILES CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.16E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Ubiquitin-conjugating enzyme E2 N


(Homo sapiens (Human))
BDBM66253
PNG
(5-chloranyl-2-methylsulfonyl-N-(4-morpholin-4-ylph...)
Show SMILES CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.49E+4n/an/an/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 CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2X34VX0
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Mus musculus (Mouse))
BDBM66253
PNG
(5-chloranyl-2-methylsulfonyl-N-(4-morpholin-4-ylph...)
Show SMILES CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a>2.00E+4n/an/an/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 CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q25D8Q92
More data for this
Ligand-Target Pair
Ubiquitin-conjugating enzyme E2 N


(Homo sapiens (Human))
BDBM66253
PNG
(5-chloranyl-2-methylsulfonyl-N-(4-morpholin-4-ylph...)
Show SMILES CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a>2.00E+4n/an/an/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 CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2SB4462
More data for this
Ligand-Target Pair
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM66253
PNG
(5-chloranyl-2-methylsulfonyl-N-(4-morpholin-4-ylph...)
Show SMILES CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a>3.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: apoptosis, BH3 domain, Bcl2-A1, BIM, caspase, cancer Primary Collaborator: Todd Golub, Broad Institute, golub@broadinstitute.org Assay Over...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24J0CKJ
More data for this
Ligand-Target Pair
Protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM66253
PNG
(5-chloranyl-2-methylsulfonyl-N-(4-morpholin-4-ylph...)
Show SMILES CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 3.80E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GFP, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, which interrupt the DnaB, RecA, a...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FN14NR
More data for this
Ligand-Target Pair
Protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM66253
PNG
(5-chloranyl-2-methylsulfonyl-N-(4-morpholin-4-ylph...)
Show SMILES CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.28E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GFP-RecA intein, protein splicing, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, whi...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DR2SX9
More data for this
Ligand-Target Pair