Ligand
Ligand Name:   BB-F-amidine
Ligand Type:   non-polymer
Ligand ID:   COVPDB398 PubChem:   134580784
Synonym(s):  
  •   chembl4216140
  • schembl20232575
  • bdbm50450902
show 2 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4216140
Canonical SMILES:   FCC(=N)NCCC[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)c1nc2ccccc2[nH]1
Standard InChI:   InChI=1S/C26H26FN5O/c27-17-24(28)29-16-6-11-23(25-30-21-9-4-5-10-22(21)31-25)32-26(33)20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H2,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
Molecular Formula:   C26H26FN5O Mol. Weight:   443.21213 logP:   5.01757
HBD:   4 HBA:   3
#Rotatable Bonds:   9 TPSA:   93.66

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Protein-arginine deiminase type-4 Q9UM07 (PADI4_HUMAN) Homo sapiens (Human) 5N0M 8HT
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