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Target
Trypsin
Ligand
BDBM50153057
Substrate
n/a
Meas. Tech.
ChEMBL_1564074 (CHEMBL3783215)
Ki
999±n/a nM
Citation
 Corte, JR; Fang, T; Pinto, DJ; Orwat, MJ; Rendina, AR; Luettgen, JM; Rossi, KA; Wei, A; Ramamurthy, V; Myers, JE; Sheriff, S; Narayanan, R; Harper, TW; Zheng, JJ; Li, YX; Seiffert, DA; Wexler, RR; Quan, ML Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group. Bioorg Med Chem 24:2257-72 (2016) [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:
BDBM50153057
Synonyms:
CHEMBL3780324
Type:
Small organic molecule
Emp. Form.:
C28H31N5O2
Mol. Mass.:
469.578
SMILES:
NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1cc(ccn1)-c1ccc2[nH]nc(O)c2c1 |r,wU:2.1,wD:5.8,11.12,(2.94,9.71,;2.94,8.48,;1.61,7.7,;1.62,6.16,;.29,5.39,;-1.05,6.16,;-1.05,7.7,;.28,8.47,;-2.38,5.38,;-2.38,4.15,;-3.72,6.15,;-5.05,5.38,;-6.39,6.15,;-7.72,5.38,;-9.06,6.15,;-10.39,5.37,;-10.39,3.83,;-9.05,3.07,;-7.72,3.84,;-5.05,3.84,;-3.72,3.07,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.14,2.41,;.3,.77,;-1.03,1.55,)|
Structure:
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