Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 443.5 BDBM36955Purchase

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

Found 7 hits in this display   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Cathepsin G (Homo sapiens (Human))	BDBM36955 (MLS000083777 | N-[(1S)-1-(5-benzylsulfonyl-1,3,4-o...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(o1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C22H25N3O5S/c1-22(2,3)30-20(26)23-18(14-16-10-6-4-7-11-16)19-24-25-21(29-19)31(27,28)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	1.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
PCMD Curated by PubChem BioAssay					Assay Description Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...				PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q2QF8R8B
					More data for this Ligand-Target Pair
DNA damage-inducible transcript 3 protein (Mus musculus)	BDBM36955 (MLS000083777 | N-[(1S)-1-(5-benzylsulfonyl-1,3,4-o...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(o1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C22H25N3O5S/c1-22(2,3)30-20(26)23-18(14-16-10-6-4-7-11-16)19-24-25-21(29-19)31(27,28)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	5.55E+3	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM36955 (MLS000083777 | N-[(1S)-1-(5-benzylsulfonyl-1,3,4-o...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(o1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C22H25N3O5S/c1-22(2,3)30-20(26)23-18(14-16-10-6-4-7-11-16)19-24-25-21(29-19)31(27,28)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	5.55E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM36955 (MLS000083777 | N-[(1S)-1-(5-benzylsulfonyl-1,3,4-o...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(o1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C22H25N3O5S/c1-22(2,3)30-20(26)23-18(14-16-10-6-4-7-11-16)19-24-25-21(29-19)31(27,28)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	8.45E+3	n/a	n/a	n/a	n/a	n/a	n/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
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM36955 (MLS000083777 | N-[(1S)-1-(5-benzylsulfonyl-1,3,4-o...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(o1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C22H25N3O5S/c1-22(2,3)30-20(26)23-18(14-16-10-6-4-7-11-16)19-24-25-21(29-19)31(27,28)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	1.51E+3	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q25X2795
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM36955 (MLS000083777 | N-[(1S)-1-(5-benzylsulfonyl-1,3,4-o...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(o1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C22H25N3O5S/c1-22(2,3)30-20(26)23-18(14-16-10-6-4-7-11-16)19-24-25-21(29-19)31(27,28)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2251GJ9
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM36955 (MLS000083777 | N-[(1S)-1-(5-benzylsulfonyl-1,3,4-o...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(o1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C22H25N3O5S/c1-22(2,3)30-20(26)23-18(14-16-10-6-4-7-11-16)19-24-25-21(29-19)31(27,28)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	5.33E+3	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2ZC817P
					More data for this Ligand-Target Pair