Reaction Details Report a problem with these data
Target
Trypsin
Ligand
BDBM50125048
Substrate
n/a
Meas. Tech.
ChEMBL_1522070 (CHEMBL3627230)
Ki
8.0±n/a nM
Citation
 de Veer, SJ; Wang, CK; Harris, JM; Craik, DJ; Swedberg, JE Improving the Selectivity of Engineered Protease Inhibitors: Optimizing the P2 Prime Residue Using a Versatile Cyclic Peptide Library. J Med Chem 58:8257-68 (2015) [PubMed]  Article 
Target
Name:
Trypsin
Synonyms:
Serine protease 1/Trypsin-2/Trypsin-3
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 2155713
Components:
This complex has 3 components.
Component 1
Name:
Serine protease 1
Synonyms:
Alpha-trypsin chain 1 | Alpha-trypsin chain 2 | Beta-trypsin | Cationic trypsinogen | PRSS1 | Serine protease 1 | TRP1 | TRY1 | TRY1_HUMAN | TRYP1 | Thrombin & trypsin | Trypsin | Trypsin I | Trypsin-1
Type:
Enzyme
Mol. Mass.:
26557.80
Organism:
Homo sapiens (Human)
Description:
P07477
Residue:
247
Sequence:
MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVSAGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVINARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKITSNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIKNTIAANS
  
Component 2
Name:
Trypsin-2
Synonyms:
Anionic trypsinogen | PRSS2 | Serine protease 2 | TRY2 | TRY2_HUMAN | TRYP2 | Thrombin & trypsin | Trypsin | Trypsin II | Trypsin-2
Type:
PROTEIN
Mol. Mass.:
26479.43
Organism:
Homo sapiens (Human)
Description:
ChEMBL_41517
Residue:
247
Sequence:
MNLLLILTFVAAAVAAPFDDDDKIVGGYICEENSVPYQVSLNSGYHFCGGSLISEQWVVSAGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPKYNSRTLDNDILLIKLSSPAVINSRVSAISLPTAPPAAGTESLISGWGNTLSSGADYPDELQCLDAPVLSQAECEASYPGKITNNMFCVGFLEGGKDSCQGDSGGPVVSNGELQGIVSWGYGCAQKNRPGVYTKVYNYVDWIKDTIAANS
  
Component 3
Name:
Trypsin-3
Synonyms:
Brain trypsinogen | Mesotrypsinogen | PRSS3 | PRSS4 | Serine protease 3 | Serine protease 4 | TRY3 | TRY3_HUMAN | TRY4 | Thrombin & trypsin | Trypsin | Trypsin III | Trypsin IV | Trypsin-3
Type:
PROTEIN
Mol. Mass.:
32532.52
Organism:
Homo sapiens (Human)
Description:
ChEMBL_216043
Residue:
304
Sequence:
MCGPDDRCPARWPGPGRAVKCGKGLAAARPGRVERGGAQRGGAGLELHPLLGGRTWRAARDADGCEALGTVAVPFDDDDKIVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAHCYKTRIQVRLGEHNIKVLEGNEQFINAAKIIRHPKYNRDTLDNDIMLIKLSSPAVINARVSTISLPTTPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKASYPGKITNSMFCVGFLEGGKDSCQRDSGGPVVCNGQLQGVVSWGHGCAWKNRPGVYTKVYNYVDWIKDTIAANS
  
Inhibitor
Name:
BDBM50125048
Synonyms:
CHEMBL3623788
Type:
Small organic molecule
Emp. Form.:
C55H93N21O15S2
Mol. Mass.:
1352.589
SMILES:
[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@]([H])(NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN)[C@@H](C)O)[C@@H](C)CC |r|
Structure:
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