Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 489.5 BDBM361125

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)	BDBM361125 ((R)-N1-(pyrrolidin-3- yl)-4-(1H-pyrrolo[3,2- b]pyr...) Show SMILES NS(=O)(=O)c1c(ccc(-c2cnc3cc[nH]c3c2)c1-c1nn[nH]n1)S(=O)(=O)N[C@@H]1CCNC1 |r| Show InChI InChI=1S/C18H17N9O4S2/c19-32(28,29)17-15(33(30,31)25-11-3-5-20-9-11)2-1-12(16(17)18-23-26-27-24-18)10-7-14-13(22-8-10)4-6-21-14/h1-2,4,6-8,11,20,25H,3,5,9H2,(H2,19,28,29)/b12-10-/t11-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0450	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)	BDBM361125 ((R)-N1-(pyrrolidin-3- yl)-4-(1H-pyrrolo[3,2- b]pyr...) Show SMILES NS(=O)(=O)c1c(ccc(-c2cnc3cc[nH]c3c2)c1-c1nn[nH]n1)S(=O)(=O)N[C@@H]1CCNC1 |r| Show InChI InChI=1S/C18H17N9O4S2/c19-32(28,29)17-15(33(30,31)25-11-3-5-20-9-11)2-1-12(16(17)18-23-26-27-24-18)10-7-14-13(22-8-10)4-6-21-14/h1-2,4,6-8,11,20,25H,3,5,9H2,(H2,19,28,29)/b12-10-/t11-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0450	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 ()	BDBM361125 ((R)-N1-(pyrrolidin-3- yl)-4-(1H-pyrrolo[3,2- b]pyr...) Show SMILES NS(=O)(=O)c1c(ccc(-c2cnc3cc[nH]c3c2)c1-c1nn[nH]n1)S(=O)(=O)N[C@@H]1CCNC1 |r| Show InChI InChI=1S/C18H17N9O4S2/c19-32(28,29)17-15(33(30,31)25-11-3-5-20-9-11)2-1-12(16(17)18-23-26-27-24-18)10-7-14-13(22-8-10)4-6-21-14/h1-2,4,6-8,11,20,25H,3,5,9H2,(H2,19,28,29)/b12-10-/t11-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.133	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)	BDBM361125 ((R)-N1-(pyrrolidin-3- yl)-4-(1H-pyrrolo[3,2- b]pyr...) Show SMILES NS(=O)(=O)c1c(ccc(-c2cnc3cc[nH]c3c2)c1-c1nn[nH]n1)S(=O)(=O)N[C@@H]1CCNC1 |r| Show InChI InChI=1S/C18H17N9O4S2/c19-32(28,29)17-15(33(30,31)25-11-3-5-20-9-11)2-1-12(16(17)18-23-26-27-24-18)10-7-14-13(22-8-10)4-6-21-14/h1-2,4,6-8,11,20,25H,3,5,9H2,(H2,19,28,29)/b12-10-/t11-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.133	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)	BDBM361125 ((R)-N1-(pyrrolidin-3- yl)-4-(1H-pyrrolo[3,2- b]pyr...) Show SMILES NS(=O)(=O)c1c(ccc(-c2cnc3cc[nH]c3c2)c1-c1nn[nH]n1)S(=O)(=O)N[C@@H]1CCNC1 |r| Show InChI InChI=1S/C18H17N9O4S2/c19-32(28,29)17-15(33(30,31)25-11-3-5-20-9-11)2-1-12(16(17)18-23-26-27-24-18)10-7-14-13(22-8-10)4-6-21-14/h1-2,4,6-8,11,20,25H,3,5,9H2,(H2,19,28,29)/b12-10-/t11-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.13	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)	BDBM361125 ((R)-N1-(pyrrolidin-3- yl)-4-(1H-pyrrolo[3,2- b]pyr...) Show SMILES NS(=O)(=O)c1c(ccc(-c2cnc3cc[nH]c3c2)c1-c1nn[nH]n1)S(=O)(=O)N[C@@H]1CCNC1 |r| Show InChI InChI=1S/C18H17N9O4S2/c19-32(28,29)17-15(33(30,31)25-11-3-5-20-9-11)2-1-12(16(17)18-23-26-27-24-18)10-7-14-13(22-8-10)4-6-21-14/h1-2,4,6-8,11,20,25H,3,5,9H2,(H2,19,28,29)/b12-10-/t11-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.13	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