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TargetTrypsin
LigandBDBM50153049
Substrate/Competitorn/a
Meas. Tech.ChEMBL_1564074
Ki 101±n/a nM
Citation Corte JRFang TPinto DJOrwat MJRendina ARLuettgen JMRossi KAWei ARamamurthy VMyers JESheriff SNarayanan RHarper TWZheng JJLi YXSeiffert DAWexler RRQuan 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]
More Info.:Get all data from this article,  Assay Method
 
Trypsin
Name:Trypsin
Synonyms:n/a
Type:n/a
Mol. Mass.:n/a
Description:ASSAY_ID of ChEMBL is 212560
Components:This complex has 3 components.
Component 1
Name:Trypsin-1
Synonyms:Alpha-trypsin chain 1 | Alpha-trypsin chain 2 | Beta-trypsin | Cationic trypsinogen | PRSS1 | Serine protease 1 | Trypsin | Trypsin I
Type:Enzyme
Mol. Mass.:26557.80
Organism:Homo sapiens (Human)
Description:P07477
Residue:247
Sequence:
MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS
AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN
ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT
SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK
NTIAANS
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Component 2
Name:Trypsin
Synonyms:Anionic trypsinogen | Serine protease 2 | Trypsin II | Trypsin-2
Type:PROTEIN
Mol. Mass.:26479.43
Organism:Homo sapiens (Human)
Description:ChEMBL_41517
Residue:247
Sequence:
MNLLLILTFVAAAVAAPFDDDDKIVGGYICEENSVPYQVSLNSGYHFCGGSLISEQWVVS
AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPKYNSRTLDNDILLIKLSSPAVIN
SRVSAISLPTAPPAAGTESLISGWGNTLSSGADYPDELQCLDAPVLSQAECEASYPGKIT
NNMFCVGFLEGGKDSCQGDSGGPVVSNGELQGIVSWGYGCAQKNRPGVYTKVYNYVDWIK
DTIAANS
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Component 3
Name:Trypsin
Synonyms:Brain trypsinogen | Mesotrypsinogen | Serine protease 3 | Serine protease 4 | Trypsin III | Trypsin IV | Trypsin-3
Type:PROTEIN
Mol. Mass.:32532.52
Organism:Homo sapiens (Human)
Description:ChEMBL_216043
Residue:304
Sequence:
MCGPDDRCPARWPGPGRAVKCGKGLAAARPGRVERGGAQRGGAGLELHPLLGGRTWRAAR
DADGCEALGTVAVPFDDDDKIVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAH
CYKTRIQVRLGEHNIKVLEGNEQFINAAKIIRHPKYNRDTLDNDIMLIKLSSPAVINARV
STISLPTTPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKASYPGKITNSM
FCVGFLEGGKDSCQRDSGGPVVCNGQLQGVVSWGHGCAWKNRPGVYTKVYNYVDWIKDTI
AANS
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BDBM50153049
n/a
NameBDBM50153049
Synonyms:CHEMBL3781788
TypeSmall organic molecule
Emp. Form.C29H34N4O3
Mol. Mass.486.6053
SMILESCOC(=O)Nc1ccc(cc1)-c1ccnc(c1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:28.30,17.19,wD:31.34,(-9.07,8.31,;-8,7.69,;-8,6.15,;-9.07,5.54,;-6.67,5.38,;-6.66,3.84,;-5.33,3.07,;-5.33,1.53,;-6.67,.76,;-8,1.53,;-8,3.07,;-6.67,-.78,;-8,-1.55,;-8,-3.09,;-6.67,-3.86,;-5.33,-3.09,;-5.33,-1.55,;-4,-3.86,;-3.99,-5.4,;-5.33,-6.17,;-5.33,-7.71,;-6.66,-8.48,;-8,-7.71,;-8,-6.17,;-6.66,-5.4,;-2.66,-3.08,;-2.67,-1.54,;-3.73,-.93,;-1.33,-.77,;-1.33,.77,;,1.54,;1.33,.77,;2.67,1.54,;3.74,.92,;1.33,-.77,;,-1.54,)|
Structure
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