UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5544
5544
1851370
1851370
1851372
1851372
26280373
26280373
26280378
26280378

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Popular Name: ac ac

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.41 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 23 0.41 Functional ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 23 0.41 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) 4.37 0.45 -51.04 1 4 -1 65 348.422 5 ↓

Analogs

2008408
2008408

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Popular Name: AY-23289 AY-23289

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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) 3.33 -0.31 -53.21 1 4 -1 65 272.324 4 ↓

Analogs

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Popular Name: 2-[(1S)-5,8-dichloro-1-(2-methoxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic 2-[(1S)-5,8-dichloro-1-(2-methox…

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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) 3.41 7.72 -46.64 1 5 -1 74 357.213 5 ↓

Analogs

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Popular Name: 2-[(1R)-5,8-dichloro-1-(2-methoxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic 2-[(1R)-5,8-dichloro-1-(2-methox…

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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) 3.41 7.59 -47.53 1 5 -1 74 357.213 5 ↓

Analogs

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Popular Name: (2S)-2-acetamido-2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic (2S)-2-acetamido-2-[(1R)-5-cyano…

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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 2), Other Other 1700 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 1700 0.30 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) 0.85 7.7 -60.21 2 7 -1 118 368.413 5 ↓

Analogs

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Popular Name: (2S)-2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]-2-(pentanoylamino)ace (2S)-2-[(1R)-5-cyano-8-methyl-1-…

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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 2), Other Other 5000 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 5000 0.25 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) 2.75 9.98 -59.11 2 7 -1 118 410.494 8 ↓

Analogs

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Popular Name: (2S)-2-(benzyloxycarbonylamino)-2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol- (2S)-2-(benzyloxycarbonylamino)-…

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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 2), Other Other 720 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 720 0.25 Binding ≤ 1μM
Z50643 Z50643 Hepatitis C Virus 720 0.25 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) 4.73 11.25 -58.48 2 8 -1 127 460.51 8 ↓

Parameters Provided:

ring.id = 396
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 = 396 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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