Ligand
Ligand Name:   (2-{[3-({1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}carbamoyl)propyl]disulfanyl}ethyl)trimethylazanium
Ligand Type:   non-polymer
Ligand ID:   COVPDB104 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   C[N+](C)(C)CCSSCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
Standard InChI:   InChI=1S/C22H33Cl2N3O3S2/c1-27(2,3)12-14-32-31-13-4-5-21(28)25-18-8-10-26(11-9-18)22(29)16-30-20-7-6-17(23)15-19(20)24/h6-7,15,18H,4-5,8-14,16H2,1-3H3/p+1
Molecular Formula:   C22H34Cl2N3O3S2+ Mol. Weight:   522.1413 logP:   4.3472
HBD:   1 HBA:   5
#Rotatable Bonds:   12 TPSA:   58.64

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
GTPase KRas P01116 (RASK_HUMAN) Homo sapiens (Human) 4LUC 20G
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