UCSF

ZINC11726158

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2008 32 Yes

Popular Name: N'-[[2-benzyloxy-5-(1H-indol-6-yl)phenyl]methyl]pyridine-2,3-diamine N'-[[2-benzyloxy-5-(1H-indol-6-y…

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) 5.30 11.59 -33.11 5 5 1 77 421.524 7 ↓
Hi High (pH 8-9.5) 5.30 11.13 -10.92 4 5 0 76 420.516 7 ↓

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 690 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 690 0.27 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 690 0.27 Binding ≤ 10μM

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

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