UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

53122844
53122844
40918458
40918458
40918459
40918459

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Popular Name: N-[3-[(4aR,8aS)-1-cyclohexyl-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-benz N-[3-[(4aR,8aS)-1-cyclohexyl-4-h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 3200 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 3200 0.22 Functional ≤ 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) 2.45 4.18 -28.14 1 10 0 144 521.641 4 ↓
Hi High (pH 8-9.5) 3.04 3.65 -220.65 0 10 -3 152 519.625 4 ↓
Mid Mid (pH 6-8) 2.45 3.76 -24.08 0 10 0 146 520.633 4 ↓

Analogs

53122844
53122844
40918458
40918458
40918459
40918459

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,8aR)-1-cyclohexyl-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-benz N-[3-[(4aR,8aR)-1-cyclohexyl-4-h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 3200 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 3200 0.22 Functional ≤ 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) 2.45 4.35 -22.32 1 10 0 144 521.641 4 ↓
Hi High (pH 8-9.5) 3.04 3.86 -219.43 0 10 -3 152 519.625 4 ↓
Mid Mid (pH 6-8) 2.45 3.95 -19.54 0 10 0 146 520.633 4 ↓

Analogs

40916119
40916119
40916121
40916121

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,8aR)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-diox N-[3-[(4aS,8aR)-1-(3,3-dimethylb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 33 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 33 0.30 Functional ≤ 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) 2.52 3.81 -27.01 1 10 0 144 523.657 6 ↓
Hi High (pH 8-9.5) 3.10 3.82 -219.7 0 10 -3 152 521.641 6 ↓
Mid Mid (pH 6-8) 2.52 3.32 -26.71 1 10 0 144 523.657 6 ↓

Analogs

40916119
40916119
40916121
40916121

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,8aR)-4-hydroxy-1-isopentyl-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-benzo N-[3-[(4aR,8aR)-4-hydroxy-1-isop…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 39 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 39 0.31 Functional ≤ 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) 2.20 3.95 -23.24 1 10 0 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.78 3.46 -216.51 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.20 3.39 -22.8 1 10 0 144 509.63 6 ↓

Parameters Provided:

ring.id = 587032
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 = 587032 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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