UCSF

ZINC64539581

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 34 Yes

Popular Name: N-[(1S,2R)-3-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-hydr N-[(1S,2R)-3-[[1-(6-tert-butylpy…

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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) 4.69 10.2 -39.35 4 6 1 92 475.604 9 ↓
Hi High (pH 8-9.5) 4.69 9.04 -9.04 3 6 0 87 474.596 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 2430 0.23 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATD_HUMAN P07339 Cathepsin D, Human 245 0.27 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 2400 0.23 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 245 0.27 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.