Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM31487
Substrate
BDBM31505
Meas. Tech.
TF-FVIIa Enzyme Inhibition Assay
Temperature
298.15±n/a K
IC50
14990±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
More Info.:
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:
BDBM31487
Synonyms:
substituted biphenyl derivative, 36aa
Type:
Small organic molecule
Emp. Form.:
C30H28N4O4S
Mol. Mass.:
540.633
SMILES:
CC(C)CNC(=O)c1ccc(c(c1)C(O)=O)-c1ccc(cc1C(=O)Nc1ccc(cc1)C(N)=N)-c1ccsc1