Ligand
Ligand Name:   2-[5-bromo-3-(5-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-indol-1-yl]-N-[1-(prop-2-enoyl)azetidin-3-yl]acetamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB1166 PubChem:   146630676
Synonym(s):  
  •   chembl4444447
  • schembl22035879
  • bdbm50517184
show 2 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4444447
Canonical SMILES:   COc1cccc(c12)CN(CC2)C(=O)c3cn(c(c34)ccc(Br)c4)CC(=O)NC5CN(C5)C(=O)C=C
Standard InChI:   InChI=1S/C27H27BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h3-8,11,15,19H,1,9-10,12-14,16H2,2H3,(H,29,33)
Molecular Formula:   C27H27BrN4O4 Mol. Weight:   550.1216 logP:   3.1239
HBD:   1 HBA:   5
#Rotatable Bonds:   6 TPSA:   83.88

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) 6P8Y O5Y
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