Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50082589
Substrate
n/a
Meas. Tech.
ChEMBL_208543 (CHEMBL813637)
Ki
11±n/a nM
Citation
 Brundish, D; Bull, A; Donovan, V; Fullerton, JD; Garman, SM; Hayler, JF; Janus, D; Kane, PD; McDonnell, M; Smith, GP; Wakeford, R; Walker, CV; Howarth, G; Hoyle, W; Allen, MC; Ambler, J; Butler, K; Talbot, MD Design and synthesis of thrombin inhibitors: analogues of MD-805 with reduced stereogenicity and improved potency. J Med Chem 42:4584-603 (1999) [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:
Homo sapiens (Human)
Description:
P00734
Residue:
622
Sequence:
MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
  
Inhibitor
Name:
BDBM50082589
Synonyms:
3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic acid {1-[4-(2-chloro-ethyl)-piperidine-1-carbonyl]-4-guanidino-butyl}-amide | CHEMBL342083
Type:
Small organic molecule
Emp. Form.:
C23H37ClN6O3S
Mol. Mass.:
513.096
SMILES:
CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCCl)CC1
Structure:
Search PDB for entries with ligand similarity: