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Target
Prothrombin
Ligand
BDBM31469
Substrate
BDBM31505
Meas. Tech.
Thrombin Inhibition Assay
Temperature
298.15±n/a K
IC50
50000±n/a nM
Comments
extracted
Citation
 Kotian, PL; Krishnan, R; Rowland, S; El-Kattan, Y; Saini, SK; Upshaw, R; Bantia, S; Arnold, S; Babu, YS; Chand, P Design, parallel synthesis, and crystal structures of biphenyl antithrombotics as selective inhibitors of tissue factor FVIIa complex. Part 1: Exploration of S2 pocket pharmacophores. Bioorg Med Chem 17:3934-58 (2009) [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:
BDBM31469
Synonyms:
substituted biphenyl derivative, 36i
Type:
Small organic molecule
Emp. Form.:
C29H28N4O4
Mol. Mass.:
496.557
SMILES:
CC#Cc1ccc(c(c1)C(=O)Nc1ccc(cc1)C(N)=N)-c1ccc(cc1C(O)=O)C(=O)NCC(C)C
Structure:
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Substrate
Name:
BDBM31505
Synonyms:
N-Benzoyl-L-phenylalanyl-L-valyl-L-arginine-4-nitroanilide hydrochloride | Thrombin substrate
Type:
n/a
Emp. Form.:
C33H40N8O6
Mol. Mass.:
644.7207
SMILES:
CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)NC(CCC[N-]C(N)=[NH2+])C(=O)Nc1ccc(cc1)[N+]([O-])=O
Structure:
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