compound 5 [PMID: 21741839]   Click here for help

GtoPdb Ligand ID: 8670

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 5 is reported to inhibit the human airway trypsin-like protease HAT (TMPRSS11D) and the related transmembrane protease TMPRSS2 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 6
Rotatable bonds 15
Topological polar surface area 218.23
Molecular weight 556.26
XLogP 1.04
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES NC(=NCCCC(C(=O)N1CCCC1C(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc1ccccc1)N
Isomeric SMILES NC(=NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc1ccccc1)N
InChI InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1
InChI Key QKFCYPKTTJCUSZ-YADHBBJMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1229259
GtoPdb PubChem SID 252166870
PubChem CID 46899577
RCSB PDB Ligand BJA
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