compound 20 [PMID:12127536]   Click here for help

GtoPdb Ligand ID: 8650

Compound class: Synthetic organic
Comment: Compound 20 is reported as an inhibitor of the serine protease, granzyme B (GZMB) [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 13
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 192.11
Molecular weight 658.28
XLogP 3.4
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCC(C(N(C(=O)C)C)C(=O)NC1CCc2c3N(C1=O)C(Cc3ccc2)C(=O)NC(C(=O)c1nnc(o1)c1ccccc1)CC(=O)O)C
Isomeric SMILES CC[C@@H]([C@H](N(C(=O)C)C)C(=O)N[C@H]1CCc2c3N(C1=O)[C@@H](Cc3ccc2)C(=O)N[C@H](C(=O)c1nnc(o1)c1ccccc1)CC(=O)O)C
InChI InChI=1S/C34H38N6O8/c1-5-18(2)27(39(4)19(3)41)31(46)35-23-15-14-20-12-9-13-22-16-25(40(28(20)22)34(23)47)30(45)36-24(17-26(42)43)29(44)33-38-37-32(48-33)21-10-7-6-8-11-21/h6-13,18,23-25,27H,5,14-17H2,1-4H3,(H,35,46)(H,36,45)(H,42,43)/t18-,23-,24-,25-,27-/m0/s1
InChI Key UCXMBOHIKJZNMQ-GIYJSHOWSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
ChEMBL Ligand CHEMBL71654
GtoPdb PubChem SID 252166850
PubChem CID 44310146
Search Google for chemical match using the InChIKey UCXMBOHIKJZNMQ-GIYJSHOWSA-N
Search Google for chemicals with the same backbone UCXMBOHIKJZNMQ
Search UniChem for chemical match using the InChIKey UCXMBOHIKJZNMQ-GIYJSHOWSA-N
Search UniChem for chemicals with the same backbone UCXMBOHIKJZNMQ