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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

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Popular Name: N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-3-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino N-[(1S,2R)-1-[(3,5-difluoropheny…

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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 210 0.27 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 29 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 210 0.27 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 29 0.31 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 210 0.27 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 29 0.31 Binding ≤ 10μM

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) 4.30 9.93 -42.43 4 6 1 84 477.62 10 ↓
Hi High (pH 8-9.5) 4.30 9.12 -9.63 3 6 0 79 476.612 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 1840 0.24 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATD_HUMAN P07339 Cathepsin D, Human 140 0.29 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 1840 0.24 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 140 0.29 Binding ≤ 10μM

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) 3.78 8.72 -41.52 4 6 1 84 463.593 9 ↓
Hi High (pH 8-9.5) 3.78 7.92 -10.18 3 6 0 79 462.585 9 ↓

Parameters Provided:

ring.id = 369570
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 369570 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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