UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36175864
36175864

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APH1A-1-E Gamma-secretase Subunit APH-1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.17 Binding ≤ 10μM
APH1B-1-E Gamma-secretase Subunit APH-1B (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.17 Binding ≤ 10μM
NICA-1-E Nicastrin (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.17 Binding ≤ 10μM
PEN2-1-E Gamma-secretase Subunit PEN-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.17 Binding ≤ 10μM
PSN1-1-E Presenilin 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.17 Binding ≤ 10μM
PSN2-1-E Presenilin 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
APH1A_HUMAN Q96BI3 Gamma-secretase Subunit APH-1A, Human 10000 0.15 Binding ≤ 10μM
APH1B_HUMAN Q8WW43 Gamma-secretase Subunit APH-1B, Human 10000 0.15 Binding ≤ 10μM
PEN2_HUMAN Q9NZ42 Gamma-secretase Subunit PEN-2, Human 10000 0.15 Binding ≤ 10μM
NICA_HUMAN Q92542 Nicastrin, Human 10000 0.15 Binding ≤ 10μM
PSN1_HUMAN P49768 Presenilin 1, Human 10000 0.15 Binding ≤ 10μM
PSN2_HUMAN P49810 Presenilin 2, Human 10000 0.15 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) 7.43 11.42 -9.98 4 11 0 146 640.822 18 ↓

Analogs

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Popular Name: 4-[[amino-[(1S,3S)-3-amino-1-hydroxy-4-phenyl-butyl]amino]methyl]benzonitrile 4-[[amino-[(1S,3S)-3-amino-1-hyd…

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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) 1.16 3.48 -46.92 6 5 1 101 311.409 7 ↓
Lo Low (pH 4.5-6) 1.16 3.32 -131.37 7 5 2 103 312.417 7 ↓

Analogs

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Popular Name: 4-[[amino-[(1S,3R)-3-amino-1-hydroxy-4-phenyl-butyl]amino]methyl]benzonitrile 4-[[amino-[(1S,3R)-3-amino-1-hyd…

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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) 1.16 2.96 -49.36 6 5 1 101 311.409 7 ↓
Lo Low (pH 4.5-6) 1.16 2.78 -140.22 7 5 2 103 312.417 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[amino-[(1R,3S)-3-amino-1-hydroxy-4-phenyl-butyl]amino]methyl]benzonitrile 4-[[amino-[(1R,3S)-3-amino-1-hyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.16 3 -48.7 6 5 1 101 311.409 7 ↓
Lo Low (pH 4.5-6) 1.16 2.81 -139.82 7 5 2 103 312.417 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[amino-[(1R,3R)-3-amino-1-hydroxy-4-phenyl-butyl]amino]methyl]benzonitrile 4-[[amino-[(1R,3R)-3-amino-1-hyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.16 3.52 -48.06 6 5 1 101 311.409 7 ↓
Lo Low (pH 4.5-6) 1.16 3.33 -131.08 7 5 2 103 312.417 7 ↓

Parameters Provided:

ring.id = 38902
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 = 38902 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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