Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM13664
Substrate
BDBM13573
Meas. Tech.
Thrombin Inhibition Assay
Ki
2705±n/a nM
Citation
 Matter, H; Will, DW; Nazare, M; Schreuder, H; Laux, V; Wehner, V Structural requirements for factor Xa inhibition by 3-oxybenzamides with neutral P1 substituents: combining X-ray crystallography, 3D-QSAR, and tailored scoring functions. J Med Chem 48:3290-312 (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:
BDBM13664
Synonyms:
3-Oxybenzamide 50 | 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
Type:
Small organic molecule
Emp. Form.:
C27H29Cl2N3O3
Mol. Mass.:
514.443
SMILES:
COc1ccc(cc1OCCc1ccc(Cl)cc1Cl)C(=O)NCC1CCN(CC1)c1ccncc1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM13573
Synonyms:
(2S)-5-carbamimidamido-N-(4-nitrophenyl)-2-{[(2S)-1-{[(2S)-5-oxopyrrolidin-2-yl]carbonyl}pyrrolidin-2-yl]formamido}pentanamide hydrochloride | Chromogenic Substrate S-2366 | Glu-Pro-Arg-pNA | Hepsin Chromogenic Substrate | L-Pyroglutamyl-L-prolyl-L-arginine-p-Nitroaniline | L-Pyroglutamyl-L-prolyl-L-argininep-Nitroaniline | S-2366
Type:
Small organic molecule
Emp. Form.:
C22H30N8O6
Mol. Mass.:
502.5236
SMILES:
[#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6](=O)-[#7]-1)-[#6](=O)-[#7]-c1ccc(cc1)-[#7+](-[#8-])=O |r|
Structure:
Search PDB for entries with ligand similarity: