UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [2-(4-bromophenyl)-2-oxo-ethyl] [2-(4-bromophenyl)-2-oxo-ethyl]

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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) 4.82 13.11 -11.15 0 6 0 81 470.319 6 ↓
Ref Reference (pH 7) 4.82 13.12 -11.2 0 6 0 81 470.319 6 ↓

Analogs

4593001
4593001

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Popular Name: 2-oxo-2-phenylethyl 4-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoate 2-oxo-2-phenylethyl 4-(5-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) 4.02 13.23 -14.96 0 6 0 81 405.45 6 ↓
Ref Reference (pH 7) 4.02 13.11 -11.97 0 6 0 81 405.45 6 ↓

Analogs

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Popular Name: 2-(4-bromophenyl)-2-oxoethyl 4-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoate 2-(4-bromophenyl)-2-oxoethyl 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) 4.83 13.73 -11.04 0 6 0 81 484.346 6 ↓
Ref Reference (pH 7) 4.83 13.85 -14 0 6 0 81 484.346 6 ↓

Analogs

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Popular Name: [2-(4-chlorophenyl)-2-oxo-ethyl] [2-(4-chlorophenyl)-2-oxo-ethyl]

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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) 4.70 13.62 -11.09 0 6 0 81 439.895 6 ↓
Ref Reference (pH 7) 4.70 13.74 -14.18 0 6 0 81 439.895 6 ↓

Analogs

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Popular Name: 2-(4-methoxyphenyl)-2-oxoethyl 4-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoate 2-(4-methoxyphenyl)-2-oxoethyl 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) 4.08 12.42 -12.44 0 7 0 90 435.476 7 ↓
Ref Reference (pH 7) 4.08 12.53 -15.45 0 7 0 90 435.476 7 ↓

Analogs

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Popular Name: 2-(4-methoxyphenyl)-2-oxoethyl 4-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoate 2-(4-methoxyphenyl)-2-oxoethyl 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) 4.08 12.44 -13.77 0 7 0 90 435.476 7 ↓
Ref Reference (pH 7) 4.08 12.2 -12.4 0 7 0 90 435.476 7 ↓

Analogs

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Popular Name: [2-(3,4-dimethylphenyl)-2-oxo-ethyl] [2-(3,4-dimethylphenyl)-2-oxo-et…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRM5-2-E Metabotropic Glutamate Receptor 5 (cluster #2 Of 5), Eukaryotic Eukaryotes 113 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 113 0.30 Binding ≤ 1μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 113 0.30 Binding ≤ 1μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 113 0.30 Binding ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 113 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) 4.85 14.39 -13.49 0 6 0 81 433.504 6 ↓
Ref Reference (pH 7) 4.85 14.12 -11.99 0 6 0 81 433.504 6 ↓

Analogs

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Popular Name: [2-(3,4-dimethylphenyl)-2-oxo-ethyl] [2-(3,4-dimethylphenyl)-2-oxo-et…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRM5-2-E Metabotropic Glutamate Receptor 5 (cluster #2 Of 5), Eukaryotic Eukaryotes 113 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 113 0.30 Binding ≤ 1μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 113 0.30 Binding ≤ 1μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 113 0.30 Binding ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 113 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) 4.85 14.39 -13.5 0 6 0 81 433.504 6 ↓
Ref Reference (pH 7) 4.85 14.33 -11.97 0 6 0 81 433.504 6 ↓

Analogs

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Popular Name: [(1S)-1-methyl-2-oxo-2-phenyl-ethyl] [(1S)-1-methyl-2-oxo-2-phenyl-et…

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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) 4.38 13.59 -11.94 0 6 0 81 419.477 6 ↓
Ref Reference (pH 7) 4.38 13.71 -14.9 0 6 0 81 419.477 6 ↓

Analogs

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Popular Name: [2-(4-chloro-3-nitro-phenyl)-2-oxo-ethyl] [2-(4-chloro-3-nitro-phenyl)-2-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) 4.59 13.98 -17.6 0 9 0 127 484.892 7 ↓
Ref Reference (pH 7) 4.59 14.21 -18.93 0 9 0 127 484.892 7 ↓

Analogs

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Popular Name: [2-(3-methoxyphenyl)-2-oxo-ethyl] [2-(3-methoxyphenyl)-2-oxo-ethyl]

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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) 4.05 12.41 -14.23 0 7 0 90 435.476 7 ↓
Ref Reference (pH 7) 4.05 12.53 -17.19 0 7 0 90 435.476 7 ↓

Analogs

8722559
8722559

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Popular Name: [2-(4-fluorophenyl)-2-oxo-ethyl] [2-(4-fluorophenyl)-2-oxo-ethyl]

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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) 4.18 13.17 -11.51 0 6 0 81 423.44 6 ↓
Ref Reference (pH 7) 4.18 13.29 -14.49 0 6 0 81 423.44 6 ↓

Analogs

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Popular Name: 2-{4-nitrophenyl}-2-oxoethyl 4-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoate 2-{4-nitrophenyl}-2-oxoethyl 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) 3.98 13.61 -14.08 0 9 0 127 450.447 7 ↓
Ref Reference (pH 7) 3.98 13.85 -15.39 0 9 0 127 450.447 7 ↓

Parameters Provided:

ring.id = 41099
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 = 41099 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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