Ligand
Ligand Name:   LN2057
Ligand Type:   non-polymer
Ligand ID:   COVPDB1262 PubChem:   134959408
Synonym(s):  
  •   chembl4098072
  • bdbm50238177
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4098072
Canonical SMILES:   COc1ccc(NC(=O)C=C)cc1Nc2cc(ccn2)-c3[nH]c(SC)nc3-c4ccc(F)cc4
Standard InChI:   InChI=1S/C25H22FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h4-14H,1H2,2-3H3,(H,27,29)(H,28,32)(H,30,31)
Molecular Formula:   C25H22FN5O2S Mol. Weight:   475.14783 logP:   5.8764
HBD:   3 HBA:   6
#Rotatable Bonds:   8 TPSA:   91.93

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Epidermal growth factor receptor P00533 (EGFR_HUMAN) Homo sapiens (Human) 6V6K QQJ
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