UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33818933
33818933
33818934
33818934
33818935
33818935

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4S)-3-[(1R)-1-acetamido-2-[[(1S)-1-methyl-3-phenyl-propyl]amino]-2-oxo-ethyl]-4-guanidino-cyc (1S,3R,4S)-3-[(1R)-1-acetamido-2…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NRAM-1-V Neuraminidase (cluster #1 Of 2), Viral Viruses 230 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NRAM_I34A1 P03468 Neuraminidase, I34a1 230 0.31 Binding ≤ 1μM
NRAM_I34A1 P03468 Neuraminidase, I34a1 230 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) 0.31 7.48 -66.96 7 9 0 164 417.51 9 ↓

Analogs

33818934
33818934
33818935
33818935
33818932
33818932

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4S)-3-[(1R)-1-acetamido-2-[[(1R)-1-methyl-3-phenyl-propyl]amino]-2-oxo-ethyl]-4-guanidino-cyc (1S,3R,4S)-3-[(1R)-1-acetamido-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NRAM-1-V Neuraminidase (cluster #1 Of 2), Viral Viruses 230 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NRAM_I34A1 P03468 Neuraminidase, I34a1 230 0.31 Binding ≤ 1μM
NRAM_I34A1 P03468 Neuraminidase, I34a1 230 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) 0.31 7.48 -67.69 7 9 0 164 417.51 9 ↓

Analogs

33818935
33818935
33818932
33818932

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4S)-3-[(1S)-1-acetamido-2-[[(1S)-1-methyl-3-phenyl-propyl]amino]-2-oxo-ethyl]-4-guanidino-cyc (1S,3R,4S)-3-[(1S)-1-acetamido-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NRAM-1-V Neuraminidase (cluster #1 Of 2), Viral Viruses 230 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NRAM_I34A1 P03468 Neuraminidase, I34a1 230 0.31 Binding ≤ 1μM
NRAM_I34A1 P03468 Neuraminidase, I34a1 230 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) 0.31 7.52 -77.3 7 9 0 164 417.51 9 ↓

Analogs

33818932
33818932

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4S)-3-[(1S)-1-acetamido-2-[[(1R)-1-methyl-3-phenyl-propyl]amino]-2-oxo-ethyl]-4-guanidino-cyc (1S,3R,4S)-3-[(1S)-1-acetamido-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NRAM-1-V Neuraminidase (cluster #1 Of 2), Viral Viruses 230 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NRAM_I34A1 P03468 Neuraminidase, I34a1 230 0.31 Binding ≤ 1μM
NRAM_I34A1 P03468 Neuraminidase, I34a1 230 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) 0.31 7.55 -79.03 7 9 0 164 417.51 9 ↓

Parameters Provided:

ring.id = 13812
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 = 13812 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13812&filter.purchasability=annotated

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