Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50322033
Substrate
n/a
Meas. Tech.
ChEMBL_1510507 (CHEMBL3607635)
IC50
5300±n/a nM
Citation
 Aoyama, H; Ijuin, R; Kato, JY; Urushiyama, S; Tetsuhashi, M; Hashimoto, Y; Yokomatsu, T Discovery of non-competitive thrombin inhibitor derived from competitive tryptase inhibitor skeleton: Shift in molecular recognition resulted from skeletal conversion of carboxylate into phosphonate. Bioorg Med Chem Lett 25:3676-80 (2015) [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:
BDBM50322033
Synonyms:
2-Methylisoindole-1,3-dione-5-yl 3-(6-aminopyridin-3-yl)propionate | CHEMBL1171655
Type:
Small organic molecule
Emp. Form.:
C17H15N3O4
Mol. Mass.:
325.3187
SMILES:
CN1C(=O)c2ccc(OC(=O)CCc3ccc(N)nc3)cc2C1=O
Structure:
Search PDB for entries with ligand similarity: