Reaction Details Report a problem with these data
Target
Serine protease 1
Ligand
BDBM50113849
Substrate
n/a
Meas. Tech.
ChEMBL_212197 (CHEMBL817760)
Ki
1200±n/a nM
Citation
 Cozzini, P; Fornabaio, M; Marabotti, A; Abraham, DJ; Kellogg, GE; Mozzarelli, A Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water. J Med Chem 45:2469-83 (2002) [PubMed]  Article 
Target
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
  
Inhibitor
Name:
BDBM50113849
Synonyms:
3-[3-Oxo-3-piperidin-1-yl-2-(toluene-4-sulfonylamino)-propyl]-benzamidine
Type:
Small organic molecule
Emp. Form.:
C22H29N4O3S
Mol. Mass.:
429.555
SMILES:
Cc1ccc(cc1)S(=O)(=O)NC(Cc1cccc(c1)C(N)=[NH2+])C(=O)N1CCCCC1
Structure:
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