Ligand |
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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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