UCSF

ZINC64539043

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 Yes

Popular Name: (3S)-3-[[4-(6-methoxy-2-naphthyl)triazol-1-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (3S)-3-[[4-(6-methoxy-2-naphthyl…

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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) 4.34 9.13 -15.46 2 6 0 68 409.493 4 ↓
Mid Mid (pH 6-8) 4.34 10.42 -50.91 3 6 1 72 410.501 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-2-E Beta-secretase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 1490 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 1490 0.26 Binding ≤ 10μM

Rings

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

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