Ligand |
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Ligand Name: BB-F-amidine | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB398 | PubChem: 134580784 | |
Synonym(s):
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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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