Ligand
Ligand Name:   JBI739
Ligand Type:   non-polymer
Ligand ID:   COVPDB427 PubChem:   118019160
Synonym(s):  
  •   schembl16647203
DrugBank:   - ChEMBL:   -
Canonical SMILES:   FC(F)(F)c1ccccc1-c(c2F)c(Cl)cc(c23)c(ncn3)N4CCN(CC4)C(=O)C=C
Standard InChI:   InChI=1S/C22H17ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h2-6,11-12H,1,7-10H2
Molecular Formula:   C22H17ClF4N4O Mol. Weight:   464.1027 logP:   4.9427
HBD:   0 HBA:   4
#Rotatable Bonds:   3 TPSA:   49.33

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) 5YY1 94F
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