Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 457.5 BDBM52043Purchase

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)	BDBM52043 ((2S)-1-[2-[(4-butyl-2-keto-8,8-dimethyl-9,10-dihyd...) Show SMILES CCCCc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12 Show InChI InChI=1S/C25H31NO7/c1-4-5-7-15-12-21(28)32-23-16-9-10-25(2,3)33-18(16)13-19(22(15)23)31-14-20(27)26-11-6-8-17(26)24(29)30/h12-13,17H,4-11,14H2,1-3H3,(H,29,30)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	8.93E+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)	BDBM52043 ((2S)-1-[2-[(4-butyl-2-keto-8,8-dimethyl-9,10-dihyd...) Show SMILES CCCCc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12 Show InChI InChI=1S/C25H31NO7/c1-4-5-7-15-12-21(28)32-23-16-9-10-25(2,3)33-18(16)13-19(22(15)23)31-14-20(27)26-11-6-8-17(26)24(29)30/h12-13,17H,4-11,14H2,1-3H3,(H,29,30)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	2.59E+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)	BDBM52043 ((2S)-1-[2-[(4-butyl-2-keto-8,8-dimethyl-9,10-dihyd...) Show SMILES CCCCc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12 Show InChI InChI=1S/C25H31NO7/c1-4-5-7-15-12-21(28)32-23-16-9-10-25(2,3)33-18(16)13-19(22(15)23)31-14-20(27)26-11-6-8-17(26)24(29)30/h12-13,17H,4-11,14H2,1-3H3,(H,29,30)/t17-/m0/s1	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)	BDBM52043 ((2S)-1-[2-[(4-butyl-2-keto-8,8-dimethyl-9,10-dihyd...) Show SMILES CCCCc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12 Show InChI InChI=1S/C25H31NO7/c1-4-5-7-15-12-21(28)32-23-16-9-10-25(2,3)33-18(16)13-19(22(15)23)31-14-20(27)26-11-6-8-17(26)24(29)30/h12-13,17H,4-11,14H2,1-3H3,(H,29,30)/t17-/m0/s1	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