UCSF

ZINC06567627

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2006 30 Yes

Popular Name: 2-(4,5-dihydro-1H-imidazol-2-yl)-6-[2-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-indol-2-yl]vinyl]-1H-indo 2-(4,5-dihydro-1H-imidazol-2-yl)…

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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) 2.92 -7.75 -69.42 6 6 2 83 396.498 4 ↓

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 10000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BXA1_CLOBH A5HZZ9 Botulinum Neurotoxin Type A, Clobh 10000 0.23 Binding ≤ 10μM

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

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