UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40918437
40918437

Draw Identity 99% 90% 80% 70%

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

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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 32 0.32 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 60 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 32 0.32 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) 1.69 3.38 -29.83 1 10 0 144 495.603 6 ↓
Hi High (pH 8-9.5) 2.28 2.74 -217.75 0 10 -3 152 493.587 6 ↓
Mid Mid (pH 6-8) 1.69 2.98 -25.55 0 10 0 146 494.595 6 ↓

Analogs

40918437
40918437

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aR)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3 N-[3-[(4aS,7aR)-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 9 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 9 0.33 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) 2.01 3.16 -27.1 1 10 0 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.60 3.12 -218.33 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.01 2.84 -23.25 0 10 0 146 508.622 6 ↓

Analogs

40918437
40918437

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3 N-[3-[(4aS,7aS)-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 24 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 24 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) 2.01 3.7 -23.53 1 10 0 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.60 3.06 -214.32 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.01 3.26 -20.6 0 10 0 146 508.622 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aR)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3 N-[3-[(4aR,7aR)-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 24 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 24 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) 2.01 3.92 -28.6 1 10 0 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.60 3.15 -216.36 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.01 3.3 -27.88 1 10 0 144 509.63 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3 N-[3-[(4aR,7aS)-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 24 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 24 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) 2.01 3.18 -27.43 1 10 0 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.60 3.35 -218.17 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.01 2.81 -24.56 0 10 0 146 508.622 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 2100 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 2100 0.26 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) 0.42 1.34 -29.76 1 10 0 144 453.522 4 ↓
Hi High (pH 8-9.5) 1.00 0.68 -215.23 0 10 -3 152 451.506 4 ↓
Mid Mid (pH 6-8) 0.42 0.94 -25.58 0 10 0 146 452.514 4 ↓

Analogs

40915798
40915798
40915800
40915800

Draw Identity 99% 90% 80% 70%

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

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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 2100 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 2100 0.26 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) 0.42 1.49 -28.57 1 10 0 144 453.522 4 ↓
Hi High (pH 8-9.5) 1.00 0.72 -213.14 0 10 -3 152 451.506 4 ↓
Mid Mid (pH 6-8) 0.42 1.04 -24.42 0 10 0 146 452.514 4 ↓

Analogs

40915798
40915798
40915800
40915800

Draw Identity 99% 90% 80% 70%

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

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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 2100 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 2100 0.26 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) 0.42 1.38 -30.27 1 10 0 144 453.522 4 ↓
Hi High (pH 8-9.5) 1.00 0.91 -215.28 0 10 -3 152 451.506 4 ↓
Mid Mid (pH 6-8) 0.42 0.98 -24.38 0 10 0 146 452.514 4 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

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

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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 60 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 60 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) 1.69 3.4 -23.9 1 10 0 144 495.603 6 ↓
Hi High (pH 8-9.5) 2.28 2.76 -215.24 0 10 -3 152 493.587 6 ↓
Mid Mid (pH 6-8) 1.69 3 -19.92 0 10 0 146 494.595 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

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

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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 60 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 60 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) 1.69 3.43 -30.46 1 10 0 144 495.603 6 ↓
Hi High (pH 8-9.5) 2.28 2.97 -217.48 0 10 -3 152 493.587 6 ↓
Mid Mid (pH 6-8) 1.69 3.03 -24.27 0 10 0 146 494.595 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.71 1.92 -23.05 1 10 0 144 467.549 4 ↓
Hi High (pH 8-9.5) 1.30 1.27 -212.96 0 10 -3 152 465.533 4 ↓
Mid Mid (pH 6-8) 0.71 1.48 -20.1 0 10 0 146 466.541 4 ↓

Analogs

53122849
53122849
53122852
53122852

Draw Identity 99% 90% 80% 70%

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

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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) 0.71 1.92 -29.61 1 10 0 144 467.549 4 ↓
Hi High (pH 8-9.5) 1.30 1.34 -215.03 0 10 -3 152 465.533 4 ↓
Mid Mid (pH 6-8) 0.71 1.52 -23.51 0 10 0 146 466.541 4 ↓

Parameters Provided:

ring.id = 587036
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 = 587036 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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