Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 523.6 BDBM360931

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)	BDBM360931 (N1-(2-amino-2- methylpropyl)- 4-(2-aminobenzo [d]t...) Show SMILES CC(C)(N)CNS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O Show InChI InChI=1S/C18H21N9O4S3/c1-18(2,20)8-22-34(30,31)12-7-6-9(10-4-3-5-11-14(10)23-17(19)32-11)13(15(12)33(21,28)29)16-24-26-27-25-16/h3-7,22H,8,20H2,1-2H3,(H2,19,23)(H2,21,28,29)(H,24,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0370	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)	BDBM360931 (N1-(2-amino-2- methylpropyl)- 4-(2-aminobenzo [d]t...) Show SMILES CC(C)(N)CNS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O Show InChI InChI=1S/C18H21N9O4S3/c1-18(2,20)8-22-34(30,31)12-7-6-9(10-4-3-5-11-14(10)23-17(19)32-11)13(15(12)33(21,28)29)16-24-26-27-25-16/h3-7,22H,8,20H2,1-2H3,(H2,19,23)(H2,21,28,29)(H,24,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0370	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 ()	BDBM360931 (N1-(2-amino-2- methylpropyl)- 4-(2-aminobenzo [d]t...) Show SMILES CC(C)(N)CNS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O Show InChI InChI=1S/C18H21N9O4S3/c1-18(2,20)8-22-34(30,31)12-7-6-9(10-4-3-5-11-14(10)23-17(19)32-11)13(15(12)33(21,28)29)16-24-26-27-25-16/h3-7,22H,8,20H2,1-2H3,(H2,19,23)(H2,21,28,29)(H,24,25,26,27)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.197	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)	BDBM360931 (N1-(2-amino-2- methylpropyl)- 4-(2-aminobenzo [d]t...) Show SMILES CC(C)(N)CNS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O Show InChI InChI=1S/C18H21N9O4S3/c1-18(2,20)8-22-34(30,31)12-7-6-9(10-4-3-5-11-14(10)23-17(19)32-11)13(15(12)33(21,28)29)16-24-26-27-25-16/h3-7,22H,8,20H2,1-2H3,(H2,19,23)(H2,21,28,29)(H,24,25,26,27)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.197	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)	BDBM360931 (N1-(2-amino-2- methylpropyl)- 4-(2-aminobenzo [d]t...) Show SMILES CC(C)(N)CNS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O Show InChI InChI=1S/C18H21N9O4S3/c1-18(2,20)8-22-34(30,31)12-7-6-9(10-4-3-5-11-14(10)23-17(19)32-11)13(15(12)33(21,28)29)16-24-26-27-25-16/h3-7,22H,8,20H2,1-2H3,(H2,19,23)(H2,21,28,29)(H,24,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.261	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)	BDBM360931 (N1-(2-amino-2- methylpropyl)- 4-(2-aminobenzo [d]t...) Show SMILES CC(C)(N)CNS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nnn[nH]2)c1S(N)(=O)=O Show InChI InChI=1S/C18H21N9O4S3/c1-18(2,20)8-22-34(30,31)12-7-6-9(10-4-3-5-11-14(10)23-17(19)32-11)13(15(12)33(21,28)29)16-24-26-27-25-16/h3-7,22H,8,20H2,1-2H3,(H2,19,23)(H2,21,28,29)(H,24,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.261	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