UCSF

ZINC08706731

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2007 37 No

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

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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) 5.23 13.38 -12.74 2 10 0 112 536.687 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 690 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 690 0.23 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 690 0.23 Binding ≤ 10μM

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

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