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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (7R)-7,9-dibromo-2-chloro-10,10-dimethyl-7-phenyl-benzo[b]indolizine-6,8-quinone (7R)-7,9-dibromo-2-chloro-10,10-…

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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) 5.49 1.07 -7.54 0 3 0 37 495.598 1 ↓

Analogs

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Popular Name: 2-[hydroxy(diketo)BLAHyl]malonic-acid-diethyl-ester 2-[hydroxy(diketo)BLAHyl]malonic…

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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) 1.48 1.92 -17.5 1 8 0 110 375.377 7 ↓

Analogs

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Popular Name: (3S)-3,7,8-trichloro-3-phenyl-1H-quinoline-2,4-quinone (3S)-3,7,8-trichloro-3-phenyl-1H…

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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) 3.97 -0.16 -8.12 1 3 0 46 340.593 1 ↓

Analogs

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Popular Name: (3S)-3,7-dichloro-8-methoxy-3-phenyl-1H-quinoline-2,4-quinone (3S)-3,7-dichloro-8-methoxy-3-ph…

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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) 3.35 0.17 -8.64 1 4 0 55 336.174 2 ↓

Analogs

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Popular Name: 3,3,8-trichloro-1H-quinoline-2,4-quinone 3,3,8-trichloro-1H-quinoline-2,4…

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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) 2.34 -0.91 -6.7 1 3 0 46 264.495 0 ↓

Analogs

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Popular Name: (3S)-3,6,8-trichloro-3-phenyl-1H-quinoline-2,4-quinone (3S)-3,6,8-trichloro-3-phenyl-1H…

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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) 3.97 -0.18 -6.96 1 3 0 46 340.593 1 ↓

Analogs

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Popular Name: 3,3-difluoro-1H-quinoline-2,4-quinone 3,3-difluoro-1H-quinoline-2,4-qu…

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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) 1.09 2.99 -9.76 1 3 0 46 197.14 0 ↓

Analogs

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Popular Name: (7R)-7,9-dibromo-10,10-dimethyl-7-phenyl-benzo[b]indolizine-6,8-quinone (7R)-7,9-dibromo-10,10-dimethyl-…

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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) 4.84 1.21 -9.87 0 3 0 37 461.153 1 ↓

Analogs

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Popular Name: (3S)-3-benzyl-3-bromo-1-ethyl-quinoline-2,4-quinone (3S)-3-benzyl-3-bromo-1-ethyl-qu…

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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) 3.67 1.3 -10.62 0 3 0 37 358.235 3 ↓

Analogs

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Popular Name: (3S)-3-chloro-3,8-diphenyl-1H-quinoline-2,4-quinone (3S)-3-chloro-3,8-diphenyl-1H-qu…

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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) 4.46 0.86 -10.77 1 3 0 46 347.801 2 ↓

Analogs

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Popular Name: (3S)-3-benzyl-3-chloro-7-methoxy-1H-quinoline-2,4-quinone (3S)-3-benzyl-3-chloro-7-methoxy…

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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) 2.95 -0.01 -9.43 1 4 0 55 315.756 3 ↓

Analogs

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Popular Name: dichloro-[(3R)-3-chloro-2,4-diketo-1-methyl-3-quinolyl]methanesulfonate dichloro-[(3R)-3-chloro-2,4-dike…

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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) -0.31 -5.54 -47.97 0 6 -1 94 371.605 2 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.02 4 -10.02 1 6 0 85 248.238 4 ↓
Hi High (pH 8-9.5) 0.90 3.07 -43.02 1 6 -1 95 247.23 4 ↓

Analogs

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Popular Name: 3,3-bis(3-methylbut-2-enyl)-1H-quinoline-2,4-dione 3,3-bis(3-methylbut-2-enyl)-1H-q…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 2350 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 2350 0.36 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) 4.42 8.89 -7.43 1 3 0 46 297.398 4 ↓

Parameters Provided:

ring.id = 233424
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 = 233424 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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