UCSF

ZINC01066512

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 7th, 2004 29 Yes

Popular Name: BRD-A07614565-001-01-3 BRD-A07614565-001-01-3

Find On: PubMed — Wikipedia — Google

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) 4.93 7.67 -11.52 2 5 0 67 405.885 6 ↓
Hi High (pH 8-9.5) 4.93 8.42 -49.1 1 5 -1 70 404.877 6 ↓
Mid Mid (pH 6-8) 4.93 8.16 -38.38 3 5 1 69 406.893 6 ↓

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 500 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BXA1_CLOBO P10845 Botulinum Neurotoxin Type A, Clobo 500 0.30 Binding ≤ 1μM
BXA1_CLOBO P10845 Botulinum Neurotoxin Type A, Clobo 1600 0.28 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.