BDBM14072 2-ketobenzothiazole 12::2-{[(2R)-1-[(2S)-2-{[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino}acetic acid
SMILES: [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6]-[#6](-[#8])=O)-[#6](=O)-c1nc2ccccc2s1
InChI Key: InChIKey=QZSLXLIHMHHPBJ-PDQYLBCOSA-N
PDB links: 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
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)) | BDBM14072 (2-ketobenzothiazole 12 | 2-{[(2R)-1-[(2S)-2-{[1-(1...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 0.360 | -13.4 | 29 | n/a | n/a | n/a | n/a | 7.4 | 37 |
Johnson & Johnson Pharmaceutical | Assay Description Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a... | J Med Chem 48: 1984-2008 (2005) Article DOI: 10.1021/jm0303857 BindingDB Entry DOI: 10.7270/Q2X0658X | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Trypsin (Bos taurus (bovine)) | BDBM14072 (2-ketobenzothiazole 12 | 2-{[(2R)-1-[(2S)-2-{[1-(1...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical | Assay Description Trypsin-catalyzed hydrolysis rates were measured spectrophotometrically using bovine trypsin, a chromogenic substrate in aqueous buffer, and a microp... | J Med Chem 48: 1984-2008 (2005) Article DOI: 10.1021/jm0303857 BindingDB Entry DOI: 10.7270/Q2X0658X | |||||||||||
More data for this Ligand-Target Pair |