Ligand
Ligand Name:   N-[(S)-(1-{[(3-{[2-(2-azidoacetamido)ethyl]disulfanyl}propyl)carbamoyl]methyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB681 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   NS(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](c2ccccc2)c3cnnn3CC(=O)NCCCSSCCNC(=O)CN=[N+]=[N-]
Standard InChI:   InChI=1S/C25H30N10O5S3/c26-33-30-16-22(36)29-12-14-42-41-13-4-11-28-23(37)17-35-21(15-31-34-35)24(18-5-2-1-3-6-18)32-25(38)19-7-9-20(10-8-19)43(27,39)40/h1-3,5-10,15,24H,4,11-14,16-17H2,(H,28,37)(H,29,36)(H,32,38)(H2,27,39,40)/t24-/m0/s1
Molecular Formula:   C25H30N10O5S3 Mol. Weight:   646.15625 logP:   1.7591
HBD:   4 HBA:   11
#Rotatable Bonds:   17 TPSA:   226.93

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Carbonic anhydrase 2 P00918 (CAH2_HUMAN) Homo sapiens (Human) 3KNE DAW
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