UCSF

ZINC44430363

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 25th, 2010 39 Yes

Popular Name: N7-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxy-propyl]-N5-[(1R)-1-phenylethyl]chromane-5,7-dica N7-[(1S,2R)-1-benzyl-3-(cyclopro…

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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) 4.05 9.9 -53.19 5 7 1 104 528.673 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 63 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 63 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 63 0.26 Binding ≤ 10μM

Rings

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