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Target
Prothrombin
Ligand
BDBM50098239
Substrate
n/a
Meas. Tech.
ChEMBL_208322 (CHEMBL812840)
Ki
3300±n/a nM
Citation
 Pierce, AC; Jorgensen, WL Estimation of binding affinities for selective thrombin inhibitors via Monte Carlo simulations. J Med Chem 44:1043-50 (2001) [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:
BDBM50098239
Synonyms:
4-[3-[4-(Amino-hydrazino-methyl)-phenyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-piperazine-1-carboxylic acid ethyl ester | CHEMBL9293
Type:
Small organic molecule
Emp. Form.:
C27H34N6O5S
Mol. Mass.:
554.661
SMILES:
CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1ccc2ccccc2c1
Structure:
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