Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 353.4 BDBM52004Purchase

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

Found 4 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
Beta-lactamase (Pseudomonas aeruginosa)	BDBM52004 (2-(4-Bicyclo[2.2.1]hept-2-yl-5-mercapto-4H-[1,2,4]...) Show SMILES [H]C12CCC([H])(C1)C(C2)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S |TLB:9:7:6:3.2| Show InChI InChI=1S/C18H19N5OS/c24-17-14-4-2-1-3-13(14)9-19-22(17)10-16-20-21-18(25)23(16)15-8-11-5-6-12(15)7-11/h1-4,9,11-12,15H,5-8,10H2,(H,21,25)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	9.66E+3	n/a	n/a	n/a	n/a	n/a	n/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) Center Affiliation: The Scripps Research Institute (TS...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2NS0S90
					More data for this Ligand-Target Pair
Beta-lactamase (Pseudomonas aeruginosa)	BDBM52004 (2-(4-Bicyclo[2.2.1]hept-2-yl-5-mercapto-4H-[1,2,4]...) Show SMILES [H]C12CCC([H])(C1)C(C2)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S |TLB:9:7:6:3.2| Show InChI InChI=1S/C18H19N5OS/c24-17-14-4-2-1-3-13(14)9-19-22(17)10-16-20-21-18(25)23(16)15-8-11-5-6-12(15)7-11/h1-4,9,11-12,15H,5-8,10H2,(H,21,25)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	4.14E+4	n/a	n/a	n/a	n/a	n/a	n/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) Center Affiliation: The Scripps Research Institute (TS...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2X63KBQ
					More data for this Ligand-Target Pair
Beta-lactamase (Pseudomonas aeruginosa)	BDBM52004 (2-(4-Bicyclo[2.2.1]hept-2-yl-5-mercapto-4H-[1,2,4]...) Show SMILES [H]C12CCC([H])(C1)C(C2)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S |TLB:9:7:6:3.2| Show InChI InChI=1S/C18H19N5OS/c24-17-14-4-2-1-3-13(14)9-19-22(17)10-16-20-21-18(25)23(16)15-8-11-5-6-12(15)7-11/h1-4,9,11-12,15H,5-8,10H2,(H,21,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	5.96E+4	n/a	n/a	n/a	n/a	n/a	n/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) Center Affiliation: The Scripps Research Institute (TS...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2J101MD
					More data for this Ligand-Target Pair
Beta-lactamase (Pseudomonas aeruginosa)	BDBM52004 (2-(4-Bicyclo[2.2.1]hept-2-yl-5-mercapto-4H-[1,2,4]...) Show SMILES [H]C12CCC([H])(C1)C(C2)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S |TLB:9:7:6:3.2| Show InChI InChI=1S/C18H19N5OS/c24-17-14-4-2-1-3-13(14)9-19-22(17)10-16-20-21-18(25)23(16)15-8-11-5-6-12(15)7-11/h1-4,9,11-12,15H,5-8,10H2,(H,21,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	5.96E+4	n/a	n/a	n/a	n/a	n/a	n/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) Center Affiliation: The Scripps Research Institute (TS...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2SF2TM0
					More data for this Ligand-Target Pair