UCSF

ZINC64548415

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 33 Yes

Popular Name: N-[(1S,2R)-3-[[1-(4-tert-butyl-2-thienyl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-hydroxy- N-[(1S,2R)-3-[[1-(4-tert-butyl-2…

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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) 5.75 10.54 -38.39 4 4 1 66 479.657 9 ↓
Mid Mid (pH 6-8) 5.75 9.29 -8.75 3 4 0 61 478.649 9 ↓

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 104 0.30 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 104 0.30 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 32 0.32 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 104 0.30 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 32 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Collagen degradation
Metabolism of Angiotensinogen to Angiotensins
MHC class II antigen presentation

Rings

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

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