Reaction Details Report a problem with these data
Target
Coagulation factor X
Ligand
BDBM26354
Substrate
BDBM12658
Meas. Tech.
Enzyme Inhibition Assay
pH
7.4±n/a
Temperature
295.15±n/a K
IC50
9.3±n/a nM
Citation
 Shi, Y; Sitkoff, D; Zhang, J; Klei, HE; Kish, K; Liu, EC; Hartl, KS; Seiler, SM; Chang, M; Huang, C; Youssef, S; Steinbacher, TE; Schumacher, WA; Grazier, N; Pudzianowski, A; Apedo, A; Discenza, L; Yanchunas, J; Stein, PD; Atwal, KS Design, Structure-Activity Relationships, X-ray Crystal Structure, and Energetic Contributions of a Critical P1 Pharmacophore: 3-Chloroindole-7-yl-Based Factor Xa Inhibitors. J Med Chem 51:7541-51 (2008) [PubMed]  Article 
Target
Name:
Coagulation factor X
Synonyms:
Activated coagulation factor X (FXa) | Activated factor Xa heavy chain | Coagulation factor X precursor | Coagulation factor Xa | F10 | FA10_HUMAN | Factor X heavy chain | Factor X light chain | Factor Xa | Stuart factor | Stuart-Prower factor
Type:
Enzyme
Mol. Mass.:
54726.60
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
488
Sequence:
MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEETCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERRKRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK
  
Inhibitor
Name:
BDBM26354
Synonyms:
2-{[(3-chloro-1H-indol-7-yl)amino]({[(3S)-2-oxo-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]azepan-3-yl]amino})methylidene}propanedinitrile | 3-chloroindole compound, 15
Type:
Small organic molecule
Emp. Form.:
C24H26ClN7O2
Mol. Mass.:
479.962
SMILES:
Clc1c[nH]c2c(cccc12)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C#N |r,w:10.11|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM12658
Synonyms:
4-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-4-[(2S,3S)-3-methyl-2-(phenylformamido)pentanamido]butanoic acid hydrochloride | Bz-Ile-Glu-Gly-Arg-pNA | Chromogenic Substrate S-2222 | L-Argininamide, N-benzoyl-L-isoleucyl-L-alpha-glutamylglycyl-N-(4-nitrophenyl)-, monohydrochloride | benzoyl-Ile-Glu-Gly-Arg-p-nitroanilide
Type:
Small organic molecule
Emp. Form.:
C32H43N9O9
Mol. Mass.:
697.7387
SMILES:
[#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-c1ccc(cc1)-[#7+](-[#8-])=O |r|
Structure:
Search PDB for entries with ligand similarity: