Target
Prothrombin
Ligand
BDBM14065
Substrate
BDBM14064
Meas. Tech.
Enzyme Inhibition Assay
pH
7.4±n/a
Temperature
310.15±n/a K
Ki
0.0055±0.0043 nM
IC50
21±16 nM
Comments
Slow tight binding inhibitor.
Citation
 Costanzo, MJAlmond, HRHecker, LRSchott, MRYabut, SCZhang, HCAndrade-Gordon, PCorcoran, TWGiardino, ECKauffman, JALewis, JMde Garavilla, LHaertlein, BJMaryanoff, BE In-depth study of tripeptide-based alpha-ketoheterocycles as inhibitors of thrombin. Effective utilization of the S1' subsite and its implications to structure-based drug design. J Med Chem 48:1984-2008 (2005) [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:
BDBM14065
Synonyms:
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide | 2-ketobenzothiazole 5
Type:
Small organic molecule
Emp. Form.:
C27H33N7O3S
Mol. Mass.:
535.661
SMILES:
[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM14064
Synonyms:
(2S)-2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxycyclohexyl)propanamido]propanamido]-5-carbamimidamido-N-(4-nitrophenyl)pentanamide; bis(acetic acid) | H-D-HHT-Ala-Arg-pNA.2AcOH | Spectozyme TH
Type:
Small organic molecule
Emp. Form.:
C24H38N8O6
Mol. Mass.:
534.6085
SMILES:
CC(NC(=O)C(N)CC1CCC(O)CC1)C(=O)NC(CCC\[NH+]=C(\N)[NH-])C(=O)Nc1ccc(cc1)[N+]([O-])=O |(-2.35,2.49,;-1.58,3.83,;-2.35,5.16,;-3.89,5.16,;-4.66,6.49,;-4.66,3.83,;-6.2,3.83,;-3.88,2.49,;-4.65,1.16,;-6.2,1.16,;-6.97,-.17,;-6.2,-1.51,;-6.97,-2.84,;-4.65,-1.51,;-3.88,-.17,;-.04,3.83,;.73,5.16,;.73,2.49,;2.27,2.49,;3.04,1.16,;2.27,-.17,;3.04,-1.51,;2.27,-2.84,;3.04,-4.18,;2.27,-5.51,;4.58,-4.18,;3.04,3.83,;2.27,5.16,;4.58,3.83,;5.35,5.16,;4.58,6.49,;5.35,7.83,;6.9,7.83,;7.67,6.49,;6.9,5.16,;7.67,9.16,;9.21,9.16,;6.9,10.49,)|
Structure:
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