UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40915798
40915798
40915800
40915800

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aS)-1-cyclohexyl-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1- N-[3-[(4aR,7aS)-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 4300 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 4300 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) 1.95 3.08 -26.53 1 10 0 144 507.614 4 ↓
Hi High (pH 8-9.5) 2.53 3.25 -219.22 0 10 -3 152 505.598 4 ↓
Mid Mid (pH 6-8) 1.95 2.6 -25.91 1 10 0 144 507.614 4 ↓

Analogs

40915798
40915798
40915800
40915800

Draw Identity 99% 90% 80% 70%

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

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 4300 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 4300 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) 1.95 3.9 -28.01 1 10 0 144 507.614 4 ↓
Hi High (pH 8-9.5) 2.53 3.2 -217.99 0 10 -3 152 505.598 4 ↓
Mid Mid (pH 6-8) 1.95 3.48 -23.65 0 10 0 146 506.606 4 ↓

Analogs

40915798
40915798
40915800
40915800

Draw Identity 99% 90% 80% 70%

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

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 4300 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 4300 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) 1.95 3.18 -26.9 1 10 0 144 507.614 4 ↓
Hi High (pH 8-9.5) 2.53 3.66 -219.76 0 10 -3 152 505.598 4 ↓
Mid Mid (pH 6-8) 1.95 2.8 -23.86 0 10 0 146 506.606 4 ↓

Parameters Provided:

ring.id = 587049
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 = 587049 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=587049&filter.purchasability=annotated

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