SMILES String Search

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 166.9
BDBM50067887

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

Found 10 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	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Beta-lactamase (Escherichia coli)	BDBM50067887 (3-NITROPHENYLBORONIC ACID \| 3-Nitro-phenyl-1-dihyd...) Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	PDB Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Medical School Curated by ChEMBL					Assay Description Inhibitory activity against E. coli AmpC beta-lactamase.				J Med Chem 41: 4577-86 (1998) Article DOI: 10.1021/jm980343w BindingDB Entry DOI: 10.7270/Q22N51FX
Northwestern University Medical School Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-lactamase (Escherichia coli)	BDBM50067887 (3-NITROPHENYLBORONIC ACID \| 3-Nitro-phenyl-1-dihyd...) Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	PDB PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Binding affinity of the compound towards AmpC beta-lactamase binding site from Escherichia coli				J Med Chem 45: 3222-34 (2002) BindingDB Entry DOI: 10.7270/Q2CN737M
Northwestern University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Subtilisin Carlsberg (Bacillus licheniformis)	BDBM50067887 (3-NITROPHENYLBORONIC ACID \| 3-Nitro-phenyl-1-dihyd...) Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Competitive inhibition of Subtilisin Carlsberg enzyme from B. lentus				Bioorg Med Chem Lett 6: 2501-2506 (1996) Article DOI: 10.1016/0960-894X(96)00466-0 BindingDB Entry DOI: 10.7270/Q2X34XFJ
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Subtilisin BL (Bacillus lentus)	BDBM50067887 (3-NITROPHENYLBORONIC ACID \| 3-Nitro-phenyl-1-dihyd...) Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Competitive inhibition of Subtilisin BL M222C-mutated enzyme from B. lentus				Bioorg Med Chem Lett 6: 2501-2506 (1996) Article DOI: 10.1016/0960-894X(96)00466-0 BindingDB Entry DOI: 10.7270/Q2X34XFJ
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Subtilisin BL (Bacillus lentus)	BDBM50067887 (3-NITROPHENYLBORONIC ACID \| 3-Nitro-phenyl-1-dihyd...) Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Competitive inhibition of Subtilisin BL wild type enzyme from B. lentus				Bioorg Med Chem Lett 6: 2501-2506 (1996) Article DOI: 10.1016/0960-894X(96)00466-0 BindingDB Entry DOI: 10.7270/Q2X34XFJ
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Subtilisin BL (Bacillus lentus)	BDBM50067887 (3-NITROPHENYLBORONIC ACID \| 3-Nitro-phenyl-1-dihyd...) Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Competitive inhibition of Subtilisin BL M222S-mutated enzyme from B. lentus				Bioorg Med Chem Lett 6: 2501-2506 (1996) Article DOI: 10.1016/0960-894X(96)00466-0 BindingDB Entry DOI: 10.7270/Q2X34XFJ
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-lactamase TEM (Escherichia coli)	BDBM50067887 (3-NITROPHENYLBORONIC ACID \| 3-Nitro-phenyl-1-dihyd...) Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O Show InChI	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article	1.21E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory constant was determined against class A RTEM-1 Beta-lactamase from Escherichia coli				Bioorg Med Chem Lett 4: 1229-1234 (1994) Article DOI: 10.1016/S0960-894X(01)80336-X BindingDB Entry DOI: 10.7270/Q2W9595N
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50067887 (3-NITROPHENYLBORONIC ACID \| 3-Nitro-phenyl-1-dihyd...) Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Medical School Curated by ChEMBL					Assay Description Compound was tested for its specificity against AmpC beta-lactamase				J Med Chem 41: 4577-86 (1998) Article DOI: 10.1021/jm980343w BindingDB Entry DOI: 10.7270/Q22N51FX
Northwestern University Medical School Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Trypsin-2 (Homo sapiens (Human))	BDBM50067887 (3-NITROPHENYLBORONIC ACID \| 3-Nitro-phenyl-1-dihyd...) Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Medical School Curated by ChEMBL					Assay Description Compound was tested for its specificity against beta-trypsin				J Med Chem 41: 4577-86 (1998) Article DOI: 10.1021/jm980343w BindingDB Entry DOI: 10.7270/Q22N51FX
Northwestern University Medical School Curated by ChEMBL					More data for this Ligand-Target Pair
Chymotrypsinogen A (Bos taurus (bovine))	BDBM50067887 (3-NITROPHENYLBORONIC ACID \| 3-Nitro-phenyl-1-dihyd...) Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Medical School Curated by ChEMBL					Assay Description Compound was tested for its specificity against alpha-chymotrypsin				J Med Chem 41: 4577-86 (1998) Article DOI: 10.1021/jm980343w BindingDB Entry DOI: 10.7270/Q22N51FX
Northwestern University Medical School Curated by ChEMBL					More data for this Ligand-Target Pair