UCSF

ZINC64503663

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 38 No

Popular Name: N-benzyl-2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acet N-benzyl-2-[[6-[(4,6-dipyrrolidi…

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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) 5.98 18.48 -15.64 2 9 0 99 546.726 9 ↓
Lo Low (pH 4.5-6) 5.98 18.91 -33.6 3 9 1 100 547.734 9 ↓

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 1700 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 1700 0.21 Binding ≤ 10μM

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

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