BDBM50084082 3-Nitro-benzenesulfonic acid 3-(1-carbamimidoyl-piperidin-4-ylmethoxy)-5-methyl-phenyl ester::CHEMBL167884

SMILES: Cc1cc(OCC2CC[N+](CC2)=C(N)[NH-])cc(OS(=O)(=O)c2cccc(c2)[N+]([O-])=O)c1

InChI Key: InChIKey=LNJLEMVIWQBFOP-UHFFFAOYSA-N

Data: 1 KI

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 1 hit for monomerid = 50084082   

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
Prothrombin (Homo sapiens (Human))	BDBM50084082 (3-Nitro-benzenesulfonic acid 3-(1-carbamimidoyl-pi...) Show SMILES Cc1cc(OCC2CC[N+](CC2)=C(N)[NH-])cc(OS(=O)(=O)c2cccc(c2)[N+]([O-])=O)c1 |(4.5,-3.85,;4.95,-5.32,;6.46,-5.67,;6.9,-7.14,;8.4,-7.49,;9.45,-6.37,;10.94,-6.72,;11.39,-8.21,;12.88,-8.56,;13.93,-7.45,;13.5,-5.97,;11.99,-5.6,;15.44,-7.8,;16.49,-6.68,;15.86,-9.28,;5.84,-8.26,;4.34,-7.9,;3.3,-9.02,;1.8,-8.67,;2.56,-7.33,;.47,-7.9,;.75,-9.79,;-.76,-9.44,;-1.81,-10.56,;-1.37,-12.04,;.12,-12.39,;1.19,-11.27,;.57,-13.87,;-.48,-14.99,;2.08,-14.23,;3.9,-6.44,)| Show InChI InChI=1S/C20H24N4O6S/c1-14-9-17(29-13-15-5-7-23(8-6-15)20(21)22)12-18(10-14)30-31(27,28)19-4-2-3-16(11-19)24(25)26/h2-4,9-12,15H,5-8,13H2,1H3,(H3,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	115	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
3-Dimensional Pharmaceutical, Inc. Curated by ChEMBL					Assay Description Anti- Thrombin activity using standard chromogenic assay				Bioorg Med Chem Lett 10: 79-82 (2000) BindingDB Entry DOI: 10.7270/Q2GH9H6F
					More data for this Ligand-Target Pair