UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aS)-1-(2-cyclopropylethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin- N-[3-[(4aR,7aS)-1-(2-cyclopropyl…

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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 120 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 120 0.29 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) 1.18 3.71 -30 1 10 0 144 493.587 6 ↓
Hi High (pH 8-9.5) 1.76 2.99 -216.68 0 10 -3 152 491.571 6 ↓
Mid Mid (pH 6-8) 1.18 3.29 -25.78 0 10 0 146 492.579 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aS)-1-(2-cyclopropylethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin- N-[3-[(4aS,7aS)-1-(2-cyclopropyl…

Find On: PubMed — Wikipedia — Google

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 120 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 120 0.29 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) 1.18 3.68 -24.32 1 10 0 144 493.587 6 ↓
Hi High (pH 8-9.5) 1.76 3.06 -215.83 0 10 -3 152 491.571 6 ↓
Mid Mid (pH 6-8) 1.18 3.27 -20.17 0 10 0 146 492.579 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aR)-1-(2-cyclopropylethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin- N-[3-[(4aR,7aR)-1-(2-cyclopropyl…

Find On: PubMed — Wikipedia — Google

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 120 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 120 0.29 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) 1.18 3.59 -23.87 1 10 0 144 493.587 6 ↓
Hi High (pH 8-9.5) 1.76 2.94 -213.6 0 10 -3 152 491.571 6 ↓
Mid Mid (pH 6-8) 1.18 2.99 -24.17 1 10 0 144 493.587 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aR)-1-(2-cyclopropylethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin- N-[3-[(4aS,7aR)-1-(2-cyclopropyl…

Find On: PubMed — Wikipedia — Google

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 120 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 120 0.29 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) 1.18 3.06 -27.53 1 10 0 144 493.587 6 ↓
Hi High (pH 8-9.5) 1.76 3.27 -216.57 0 10 -3 152 491.571 6 ↓
Mid Mid (pH 6-8) 1.18 2.69 -24.48 0 10 0 146 492.579 6 ↓

Parameters Provided:

ring.id = 587039
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 = 587039 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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