UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(4-chlorophenyl)methyl]-4-oxo-quinoline-3-carbonitrile 1-[(4-chlorophenyl)methyl]-4-oxo…

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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) 2.90 10.31 -22.42 0 3 0 46 294.741 2 ↓

Analogs

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Popular Name: (3S)-1-benzyl-2,4-dioxo-quinoline-3-carbonitrile (3S)-1-benzyl-2,4-dioxo-quinolin…

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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) 2.12 7.6 -49.66 0 4 -1 69 275.287 2 ↓

Analogs

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Popular Name: 1-benzyl-3-bromo-6-methoxy-2-methyl-4-quinolone 1-benzyl-3-bromo-6-methoxy-2-met…

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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) 3.53 9.43 -17.8 0 3 0 31 358.235 3 ↓

Analogs

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Popular Name: 4-[3-[(Z)-3,4-dihydroxy-4-oxo-but-2-enoyl]-1-[(4-fluorophenyl)methyl]-4-oxo-6-quinolyl]-2-hydroxy-4- 4-[3-[(Z)-3,4-dihydroxy-4-oxo-bu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 440 0.25 Binding ≤ 10μM
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 4290 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 12 0.32 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 12 0.32 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 4290 0.21 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) -0.24 14.41 -228.55 0 10 -3 177 478.364 9 ↓
Hi High (pH 8-9.5) 0.21 14.53 -214.79 0 10 -3 177 478.364 9 ↓
Mid Mid (pH 6-8) -0.98 15.62 -120.98 0 10 -2 171 479.372 10 ↓

Analogs

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Popular Name: 1-[(4-fluorophenyl)methyl]-4-oxo-quinoline-3-carbonitrile 1-[(4-fluorophenyl)methyl]-4-oxo…

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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) 2.38 9.86 -23.39 0 3 0 46 278.286 2 ↓

Analogs

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Popular Name: 1-[[4-(difluoromethoxy)phenyl]methyl]-4-oxo-quinoline-3-carbonitrile 1-[[4-(difluoromethoxy)phenyl]me…

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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) 2.83 9.37 -24.41 0 4 0 55 326.302 4 ↓

Analogs

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Popular Name: 1-(4-chlorobenzyl)-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carbonitrile 1-(4-chlorobenzyl)-8-methoxy-4-o…

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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) 2.90 10.05 -19.18 0 4 0 55 324.767 3 ↓

Parameters Provided:

ring.id = 97874
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 = 97874 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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