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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one 2-[4-[(3-methoxyphenyl)methyl]pi…

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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) 2.92 7.72 -13.82 0 4 0 33 310.397 4 ↓
Mid Mid (pH 6-8) 2.92 9.94 -46.84 1 4 1 34 311.405 4 ↓

Analogs

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Popular Name: 4-pyridyl 4-pyridyl

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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) 4.16 11.8 -19 0 8 0 93 495.553 8 ↓
Lo Low (pH 4.5-6) 4.16 12.27 -48.82 1 8 1 94 496.561 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-pyridyl 4-pyridyl

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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) 4.16 11.96 -19.31 0 8 0 93 495.553 8 ↓
Lo Low (pH 4.5-6) 4.16 12.42 -48.05 1 8 1 94 496.561 8 ↓

Analogs

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Popular Name: tetramethoxyBLAHone tetramethoxyBLAHone

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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) 3.70 7.46 -12.5 0 5 0 54 326.348 4 ↓

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) 3.75 9.98 -17.48 0 7 0 80 432.494 7 ↓

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) 3.75 10.17 -17.75 0 7 0 80 432.494 7 ↓

Analogs

36144430
36144430
36080423
36080423

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Popular Name: N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl N-[(7S)-1,2-dimethoxy-10-methyls…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLRA1-1-E Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
GLRA2-1-E Glycine Receptor Subunit Alpha-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
GLRA3-1-E Glycine Receptor Alpha-3 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLRA1_RAT P07727 Glycine Receptor Alpha-1 Chain, Rat 8600 0.19 Binding ≤ 10μM
GLRA2_RAT P22771 Glycine Receptor Alpha-2 Chain, Rat 8600 0.19 Binding ≤ 10μM
GLRA3_RAT P24524 Glycine Receptor Alpha-3 Chain, Rat 8600 0.19 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) 0.27 -0.23 -25.11 5 10 0 147 532.615 6 ↓

Analogs

36144428
36144428

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Popular Name: N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[[(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl N-[(7S)-1,2-dimethoxy-10-methyls…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLRA1-1-E Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
GLRA2-1-E Glycine Receptor Subunit Alpha-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
GLRA3-1-E Glycine Receptor Alpha-3 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLRA1_RAT P07727 Glycine Receptor Alpha-1 Chain, Rat 8600 0.19 Binding ≤ 10μM
GLRA2_RAT P22771 Glycine Receptor Alpha-2 Chain, Rat 8600 0.19 Binding ≤ 10μM
GLRA3_RAT P24524 Glycine Receptor Alpha-3 Chain, Rat 8600 0.19 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) 0.27 -0.37 -21.43 5 10 0 147 532.615 6 ↓

Analogs

1537126
1537126
3922768
3922768

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Popular Name: diethyl diethyl

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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) 4.11 14.61 -23.18 0 7 0 88 422.481 9 ↓
Mid Mid (pH 6-8) 4.11 15.03 -56.92 1 7 1 89 423.489 9 ↓

Analogs

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Popular Name: N-[(6S,7R)-6-hydroxy-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide N-[(6S,7R)-6-hydroxy-1,2,3,10-te…

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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) 0.84 4.95 -21.75 2 8 0 103 415.442 5 ↓

Analogs

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Popular Name: N-[(6S,7S)-6-hydroxy-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide N-[(6S,7S)-6-hydroxy-1,2,3,10-te…

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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) 0.84 4.48 -22.96 2 8 0 103 415.442 5 ↓

Analogs

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Popular Name: N-[(6R,7S)-6-hydroxy-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide N-[(6R,7S)-6-hydroxy-1,2,3,10-te…

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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) 0.84 4.8 -20.81 2 8 0 103 415.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-ethoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-4-one 8-ethoxy-1,3-dimethyl-2-(3-nitro…

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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) 3.84 3.55 -15.77 0 6 0 77 338.363 4 ↓

Analogs

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Popular Name: 3-(8-ethoxy-1,3-dimethyl-4-oxo-cyclohepta[c]pyrrol-2-yl)benzoic 3-(8-ethoxy-1,3-dimethyl-4-oxo-c…

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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) 3.79 10.53 -56.78 0 5 -1 71 336.367 4 ↓

Analogs

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Popular Name: 2-(carboxymethyl)-6-hydroxy-7-oxo-cyclohepta-1,3,5-triene-1-carboxylic 2-(carboxymethyl)-6-hydroxy-7-ox…

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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) 0.18 4.62 -148.47 1 6 -2 118 222.152 3 ↓
Mid Mid (pH 6-8) 0.18 5.51 -218.4 0 6 -3 120 221.144 3 ↓

Analogs

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Popular Name: 2-hydroxy-7-(morpholinomethyl)cyclohepta-2,4,6-trien-1-one 2-hydroxy-7-(morpholinomethyl)cy…

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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) 0.88 2.74 -49.78 0 4 -1 53 220.248 2 ↓
Mid Mid (pH 6-8) 0.88 1.83 -14.89 1 4 0 50 221.256 2 ↓
Lo Low (pH 4.5-6) 0.19 5.18 -42.22 1 4 0 54 221.256 2 ↓

Analogs

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Popular Name: (S)-2-Chloroacetyl-2-demethylthiocolchicine (S)-2-Chloroacetyl-2-demethylthi…

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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) 2.73 9.53 -23.8 1 7 0 91 477.966 7 ↓

Analogs

34841856
34841856
34841930
34841930
34841931
34841931

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Popular Name: oxo(phenyl)BLAHcarbonitrile oxo(phenyl)BLAHcarbonitrile

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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) 4.21 10.54 -10.66 0 3 0 54 308.34 1 ↓

Parameters Provided:

ring.id = 14461
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 = 14461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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