Ligand

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Ligand Name:   (3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide
HET ID:   UZP PubChem:   154585753
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CCCCCNC(=O)C[C@@H](c1ccc(cc1Cl)Cl)CC(=O)NO
Standard InChI:   InChI=1S/C16H22Cl2N2O3/c1-2-3-4-7-19-15(21)8-11(9-16(22)20-23)13-6-5-12(17)10-14(13)18/h5-6,10-11,23H,2-4,7-9H2,1H3,(H,19,21)(H,20,22)/t11-/m1/s1
Molecular Formula:   C16H22Cl2N2O3 Mol. Weight:   361.2635 Heavy Atoms:   23
Charge:   0 Is Chiral:   True logP:   4.4508
HBD:   3 HBA:   5 TPSA:   78.43
#Bonds:   24 #Rotatable Bonds:   11 Shape Complexity:   0.5
Stereocomplexity:   0.0625
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Botulinum neurotoxin type A P0DPI0 (BXA1_CLOBO) Clostridium botulinum 6XCF
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