UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33819066
33819066
28112163
28112163

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,7aS)-2-[1-[[4-[[4-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1-piperidyl]methyl]p (3aR,7aS)-2-[1-[[4-[[4-[(3aR,7aS…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 7000 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 7000 0.19 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) 5.01 14.95 -238.11 6 6 4 61 520.81 6 ↓
Hi High (pH 8-9.5) 1.57 15.14 -153.82 6 6 3 61 519.802 6 ↓
Hi High (pH 8-9.5) 5.01 12.72 -141.67 5 6 3 60 519.802 6 ↓

Analogs

33819065
33819065

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aS)-2-[1-[[4-[[4-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1-piperidyl]methyl]p (3aS,7aS)-2-[1-[[4-[[4-[(3aR,7aS…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 7000 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 7000 0.19 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) 5.01 14.6 -238.05 6 6 4 61 520.81 6 ↓
Hi High (pH 8-9.5) 1.57 14.71 -154.32 6 6 3 61 519.802 6 ↓
Hi High (pH 8-9.5) 1.57 14.71 -153.35 6 6 3 61 519.802 6 ↓

Parameters Provided:

ring.id = 13818
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 = 13818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13818&filter.purchasability=annotated

Embed Link to Results