Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50056770
Substrate
n/a
Meas. Tech.
ChEMBL_208888 (CHEMBL814945)
Ki
3±n/a nM
Citation
 Tucker, TJ; Lumma, WC; Mulichak, AM; Chen, Z; Naylor-Olsen, AM; Lewis, SD; Lucas, R; Freidinger, RM; Kuo, LC Design of highly potent noncovalent thrombin inhibitors that utilize a novel lipophilic binding pocket in the thrombin active site. J Med Chem 40:830-2 (1997) [PubMed]  Article 
Target
Name:
Prothrombin
Synonyms:
Activation peptide fragment 1 | Activation peptide fragment 2 | Coagulation factor II | F2 | Prothrombin precursor | THRB_HUMAN | Thrombin heavy chain | Thrombin light chain
Type:
Protein
Mol. Mass.:
70029.57
Organism:
Human
Description:
P00734
Residue:
622
Sequence:
MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
  
Inhibitor
Name:
BDBM50056770
Synonyms:
(S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid (4-amino-cyclohexylmethyl)-amide | CHEMBL434497
Type:
Small organic molecule
Emp. Form.:
C22H34N4O4S
Mol. Mass.:
450.595
SMILES:
CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:19.21,wD:5.4,(1.83,-9.75,;3.16,-8.97,;3.95,-10.32,;2.39,-7.63,;4.49,-8.21,;5.77,-7.33,;5.63,-5.79,;6.89,-4.91,;6.12,-3.58,;6.89,-2.24,;8.43,-2.24,;9.2,-3.58,;8.43,-4.91,;7.15,-7.98,;7.29,-9.52,;8.41,-7.1,;8.41,-5.56,;9.92,-5.11,;10.81,-6.37,;9.88,-7.59,;10.32,-9.08,;9.27,-10.2,;11.81,-9.43,;12.86,-8.29,;12.42,-6.82,;12.58,-5.37,;12.05,-3.99,;13.12,-2.89,;12.35,-1.56,;13.12,-4.55,;13.63,-6,)|
Structure:
Search PDB for entries with ligand similarity: