Ligand
Ligand Name:   (2R)-3-{[2-(dimethylamino)ethyl]disulfanyl}-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetamido]-N-[(pyridin-2-yl)methyl]propanamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB1273 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CN(C)CCSSC[C@H](NC(=O)[C@H](O)c1ccc(cc1)C(F)(F)F)C(=O)NCc1ccccn1
Standard InChI:   InChI=1S/C22H27F3N4O3S2/c1-29(2)11-12-33-34-14-18(20(31)27-13-17-5-3-4-10-26-17)28-21(32)19(30)15-6-8-16(9-7-15)22(23,24)25/h3-10,18-19,30H,11-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,19+/m0/s1
Molecular Formula:   C22H27F3N4O3S2 Mol. Weight:   516.14764 logP:   2.878
HBD:   3 HBA:   7
#Rotatable Bonds:   12 TPSA:   94.56

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Targeting protein for Xklp2 Q9ULW0 (AURKA_HUMAN) Homo sapiens (Human) 6VPL R7D
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