UCSF

ZINC04534051

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 7th, 2005 28 Yes

Popular Name: p-Amidinophenyl p-(6-amidino-2-indolyl)phenyl ether dihydrochloride p-Amidinophenyl p-(6-amidino-2-i…

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CAS Numbers: 55453-00-4 , [55453-00-4]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 -4.8 -75.87 9 6 2 128 371.444 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 3000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BXA1_CLOBO P10845 Botulinum Neurotoxin Type A, Clobo 10000 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Toxicity of botulinum toxin type A (BoNT/A)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.