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

Analogs

35855923
35855923
35855925
35855925

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Popular Name: O-1602 O-1602

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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) 4.75 5.44 -5.14 2 2 0 40 258.361 2 ↓

Analogs

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Popular Name: (2R,3S,4R,5R)-2,4-diacetyl-5-hydroxy-3-(3-methoxyphenyl)-5-methyl-cyclohexanone (2R,3S,4R,5R)-2,4-diacetyl-5-hyd…

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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) 1.93 4.22 -66.17 1 5 -1 87 317.361 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) 2.07 5.53 -58.8 1 6 -1 104 345.371 5 ↓

Analogs

3984644
3984644
3984642
3984642

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Popular Name: (2R,3S,4R,5S)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methyl-cyclohexanone (2R,3S,4R,5S)-2,4-diacetyl-5-hyd…

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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) 1.42 1.98 -59.12 2 5 -1 98 303.334 3 ↓

Analogs

1197040
1197040
4008623
4008623

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Popular Name: (2S,3S,4R,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methyl-cyclohexan-1-one (2S,3S,4R,5S)-2,4-diacetyl-3-(3-…

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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) 2.04 4.4 -46.13 1 4 -1 77 305.325 3 ↓
Mid Mid (pH 6-8) 2.04 5.53 -11.94 2 4 0 75 306.333 3 ↓
Mid Mid (pH 6-8) 1.45 5.61 -8.19 1 4 0 71 306.333 3 ↓

Analogs

1197040
1197040
4008623
4008623

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Popular Name: (2S,3R,4R,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methyl-cyclohexan-1-one (2S,3R,4R,5S)-2,4-diacetyl-3-(3-…

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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) 2.04 4.69 -46.7 1 4 -1 77 305.325 3 ↓
Mid Mid (pH 6-8) 2.04 4.55 -35.83 2 4 0 75 306.333 3 ↓
Mid Mid (pH 6-8) 1.45 5.57 -13.24 1 4 0 71 306.333 3 ↓

Analogs

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Popular Name: 2-[(1R,6S)-6-(1-hydroxy-1-methyl-ethyl)-3-methyl-1-cyclohex-2-enyl]benzene-1,4-diol 2-[(1R,6S)-6-(1-hydroxy-1-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) 3.36 2.25 -5.62 3 3 0 61 262.349 2 ↓

Analogs

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Popular Name: 2-[(1S,6S)-6-isopropyl-3-methyl-1-cyclohex-2-enyl]-5-pentyl-benzene-1,3-diol 2-[(1S,6S)-6-isopropyl-3-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) 7.83 8.98 -4.34 2 2 0 40 316.485 6 ↓

Analogs

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Popular Name: 5-(1,1-dimethylheptyl)-2-[(1S,6S)-6-isopropyl-3-methyl-1-cyclohex-2-enyl]benzene-1,3-diol 5-(1,1-dimethylheptyl)-2-[(1S,6S…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 124 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 124 0.36 Binding ≤ 1μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 124 0.36 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) 8.94 11.04 -3.52 2 2 0 40 372.593 8 ↓

Analogs

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Popular Name: 1-[(1S,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-phenyl-cyclohex-3-en-1-yl]ethanone 1-[(1S,2R,6R)-3-acetyl-4,6-dihyd…

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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) 1.90 4.87 -51.73 1 4 -1 77 287.335 3 ↓
Mid Mid (pH 6-8) 1.90 4.26 -11.43 2 4 0 75 288.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-phenyl-cyclohex-3-en-1-yl]ethanone 1-[(1R,2S,6R)-3-acetyl-4,6-dihyd…

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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) 1.90 5.61 -48.52 1 4 -1 77 287.335 3 ↓
Mid Mid (pH 6-8) 1.90 4.27 -8.62 2 4 0 75 288.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2S,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-phenyl-cyclohex-3-en-1-yl]ethanone 1-[(1S,2S,6R)-3-acetyl-4,6-dihyd…

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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) 1.90 5.37 -59.16 1 4 -1 77 287.335 3 ↓
Mid Mid (pH 6-8) 1.90 4.02 -12.65 2 4 0 75 288.343 3 ↓

Analogs

3949848
3949848

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Popular Name: (3S,4S)-3-[4-(1,1-dimethylheptyl)-2,6-dihydroxy-phenyl]-4-isopropenyl-cyclohexene-1-carboxylic (3S,4S)-3-[4-(1,1-dimethylheptyl…

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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) 7.51 10.93 -47.51 2 4 -1 81 399.551 9 ↓
Lo Low (pH 4.5-6) 7.51 8.94 -6.89 3 4 0 78 400.559 9 ↓

Analogs

3949848
3949848

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Popular Name: (3S,4R)-3-[4-(1,1-dimethylheptyl)-2,6-dihydroxy-phenyl]-4-isopropenyl-cyclohexene-1-carboxylic (3S,4R)-3-[4-(1,1-dimethylheptyl…

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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) 7.51 10.69 -46.47 2 4 -1 81 399.551 9 ↓
Lo Low (pH 4.5-6) 7.51 8.7 -5.83 3 4 0 78 400.559 9 ↓

Parameters Provided:

ring.id = 20317
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 = 20317 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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