BDBM14345 (2R)-2-(3-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-5-(2-aminophenyl)-4-oxidophenyl)butanedioate::CRA-18607

SMILES: NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(cc(c1[O-])-c1ccccc1N)[C@@H](CC([O-])=O)C([O-])=O

InChI Key: InChIKey=KLIWSPNZLMZLEF-CQSZACIVSA-L

Data: 4 KI

PDB links: 1 PDB ID matches this monomer. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 14345   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Trypsin (Bos taurus (bovine))	BDBM14345 ((2R)-2-(3-{5-[amino(iminiumyl)methyl]-1H-1,3-benzo...) Show SMILES NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(cc(c1[O-])-c1ccccc1N)[C@@H](CC([O-])=O)C([O-])=O |r| Show InChI InChI=1S/C24H21N5O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Celera					Assay Description Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...				J Mol Biol 329: 93-120 (2003) Article DOI: 10.1016/s0022-2836(03)00399-1 BindingDB Entry DOI: 10.7270/Q2R78CGQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM14345 ((2R)-2-(3-{5-[amino(iminiumyl)methyl]-1H-1,3-benzo...) Show SMILES NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(cc(c1[O-])-c1ccccc1N)[C@@H](CC([O-])=O)C([O-])=O |r| Show InChI InChI=1S/C24H21N5O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Celera					Assay Description Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...				J Mol Biol 329: 93-120 (2003) Article DOI: 10.1016/s0022-2836(03)00399-1 BindingDB Entry DOI: 10.7270/Q2R78CGQ
					More data for this Ligand-Target Pair
Trypsin-1 (Homo sapiens (Human))	BDBM14345 ((2R)-2-(3-{5-[amino(iminiumyl)methyl]-1H-1,3-benzo...) Show SMILES NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(cc(c1[O-])-c1ccccc1N)[C@@H](CC([O-])=O)C([O-])=O |r| Show InChI InChI=1S/C24H21N5O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	8.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Celera					Assay Description Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...				J Mol Biol 329: 93-120 (2003) Article DOI: 10.1016/s0022-2836(03)00399-1 BindingDB Entry DOI: 10.7270/Q2R78CGQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM14345 ((2R)-2-(3-{5-[amino(iminiumyl)methyl]-1H-1,3-benzo...) Show SMILES NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(cc(c1[O-])-c1ccccc1N)[C@@H](CC([O-])=O)C([O-])=O |r| Show InChI InChI=1S/C24H21N5O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	>7.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Celera					Assay Description Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...				J Mol Biol 329: 93-120 (2003) Article DOI: 10.1016/s0022-2836(03)00399-1 BindingDB Entry DOI: 10.7270/Q2R78CGQ
					More data for this Ligand-Target Pair