Ligand
Ligand Name:   2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB1455 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   c1cccc(c12)ccc(c2)C(=O)N[C@@H](C(C)C)C(=O)N([C@@H](CC3)CC[C@@]34O)[C@H]4C(=O)N[C@H]5CC(=O)O[C@@H]5O
Standard InChI:   InChI=1S/C28H33N3O7/c1-15(2)22(30-24(33)18-8-7-16-5-3-4-6-17(16)13-18)26(35)31-19-9-11-28(37,12-10-19)23(31)25(34)29-20-14-21(32)38-27(20)36/h3-8,13,15,19-20,22-23,27,36-37H,9-12,14H2,1-2H3,(H,29,34)(H,30,33)/t19?,20-,22-,23-,27-,28?/m0/s1
Molecular Formula:   C28H33N3O7 Mol. Weight:   523.2319 logP:   1.2288
HBD:   4 HBA:   7
#Rotatable Bonds:   6 TPSA:   145.27

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Caspase-1 P29466 (CASP1_HUMAN) Homo sapiens (Human) 5MMV WE0
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