Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 519.5 BDBM361084

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

Found 6 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
Metallo-beta-lactamase type 2 (Klebsiella pneumoniae)	BDBM361084 (US10221163, Example 241 | US10544130, Example 241) Show SMILES N[C@@H]1CNC[C@@H]1NS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O |r| Show InChI InChI=1S/C18H19N11O4S2/c19-10-6-22-7-12(10)27-35(32,33)13-5-4-8(9-2-1-3-11-15(9)24-18(20)23-11)14(16(13)34(21,30)31)17-25-28-29-26-17/h1-5,10,12,22,27H,6-7,19H2,(H2,20,23)(H2,21,30,31)/b9-8+/t10-,12+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0540	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10544130 (2020) BindingDB Entry DOI: 10.7270/Q2C82CQH
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Klebsiella pneumoniae)	BDBM361084 (US10221163, Example 241 | US10544130, Example 241) Show SMILES N[C@@H]1CNC[C@@H]1NS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O |r| Show InChI InChI=1S/C18H19N11O4S2/c19-10-6-22-7-12(10)27-35(32,33)13-5-4-8(9-2-1-3-11-15(9)24-18(20)23-11)14(16(13)34(21,30)31)17-25-28-29-26-17/h1-5,10,12,22,27H,6-7,19H2,(H2,20,23)(H2,21,30,31)/b9-8+/t10-,12+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0540	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US10221163 (2019) BindingDB Entry DOI: 10.7270/Q2RX9FB1
					More data for this Ligand-Target Pair
Beta-lactamase ()	BDBM361084 (US10221163, Example 241 | US10544130, Example 241) Show SMILES N[C@@H]1CNC[C@@H]1NS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O |r| Show InChI InChI=1S/C18H19N11O4S2/c19-10-6-22-7-12(10)27-35(32,33)13-5-4-8(9-2-1-3-11-15(9)24-18(20)23-11)14(16(13)34(21,30)31)17-25-28-29-26-17/h1-5,10,12,22,27H,6-7,19H2,(H2,20,23)(H2,21,30,31)/b9-8+/t10-,12+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.182	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10544130 (2020) BindingDB Entry DOI: 10.7270/Q2C82CQH
					More data for this Ligand-Target Pair
VIM-1 metallo-beta-lactamase (Klebsiella pneumoniae)	BDBM361084 (US10221163, Example 241 | US10544130, Example 241) Show SMILES N[C@@H]1CNC[C@@H]1NS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O |r| Show InChI InChI=1S/C18H19N11O4S2/c19-10-6-22-7-12(10)27-35(32,33)13-5-4-8(9-2-1-3-11-15(9)24-18(20)23-11)14(16(13)34(21,30)31)17-25-28-29-26-17/h1-5,10,12,22,27H,6-7,19H2,(H2,20,23)(H2,21,30,31)/b9-8+/t10-,12+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.182	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US10221163 (2019) BindingDB Entry DOI: 10.7270/Q2RX9FB1
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Serratia marcescens)	BDBM361084 (US10221163, Example 241 | US10544130, Example 241) Show SMILES N[C@@H]1CNC[C@@H]1NS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O |r| Show InChI InChI=1S/C18H19N11O4S2/c19-10-6-22-7-12(10)27-35(32,33)13-5-4-8(9-2-1-3-11-15(9)24-18(20)23-11)14(16(13)34(21,30)31)17-25-28-29-26-17/h1-5,10,12,22,27H,6-7,19H2,(H2,20,23)(H2,21,30,31)/b9-8+/t10-,12+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.738	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US10221163 (2019) BindingDB Entry DOI: 10.7270/Q2RX9FB1
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Serratia marcescens)	BDBM361084 (US10221163, Example 241 | US10544130, Example 241) Show SMILES N[C@@H]1CNC[C@@H]1NS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O |r| Show InChI InChI=1S/C18H19N11O4S2/c19-10-6-22-7-12(10)27-35(32,33)13-5-4-8(9-2-1-3-11-15(9)24-18(20)23-11)14(16(13)34(21,30)31)17-25-28-29-26-17/h1-5,10,12,22,27H,6-7,19H2,(H2,20,23)(H2,21,30,31)/b9-8+/t10-,12+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.738	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US10544130 (2020) BindingDB Entry DOI: 10.7270/Q2C82CQH
					More data for this Ligand-Target Pair