UCSF

ZINC64540797

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 39 No

Popular Name: N-[(1S,2R)-3-[[1-[3-tert-butyl-5-(methanesulfonamido)phenyl]cyclohexyl]amino]-1-[(3,5-difluorophenyl N-[(1S,2R)-3-[[1-[3-tert-butyl-5…

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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) 5.08 8.05 -49.28 4 7 0 114 565.727 11 ↓
Lo Low (pH 4.5-6) 5.08 8.05 -58.2 5 7 1 112 566.735 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 93 0.25 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 93 0.25 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 12 0.28 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 93 0.25 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 12 0.28 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.