UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: phenacyl phenacyl

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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) 3.52 12.42 -11.69 0 6 0 81 389.407 6 ↓
Ref Reference (pH 7) 3.52 12.42 -11.72 0 6 0 81 389.407 6 ↓

Analogs

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Popular Name: 2-{3-nitrophenyl}-2-oxoethyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate 2-{3-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) 3.46 13.12 -17.95 0 9 0 127 434.404 7 ↓
Ref Reference (pH 7) 3.46 13.12 -17.94 0 9 0 127 434.404 7 ↓

Analogs

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Popular Name: 2-(4-methoxyphenyl)-2-oxoethyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-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) 3.58 11.73 -12.24 0 7 0 90 419.433 7 ↓
Ref Reference (pH 7) 3.58 11.73 -12.2 0 7 0 90 419.433 7 ↓

Analogs

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Popular Name: 2-oxo-2-phenylethyl 4-(4-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate 2-oxo-2-phenylethyl 4-(4-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) 3.52 13.02 -12.92 0 6 0 81 403.434 6 ↓
Ref Reference (pH 7) 3.52 12.97 -11.41 0 6 0 81 403.434 6 ↓

Analogs

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Popular Name: 2-(4-chlorophenyl)-2-oxoethyl 4-(4-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate 2-(4-chlorophenyl)-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) 4.19 13.56 -11.79 0 6 0 81 437.879 6 ↓
Ref Reference (pH 7) 4.19 13.29 -10.67 0 6 0 81 437.879 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-2-oxoethyl 4-(4-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate 2-(4-chlorophenyl)-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) 4.19 13.54 -12.16 0 6 0 81 437.879 6 ↓
Ref Reference (pH 7) 4.19 13.48 -10.52 0 6 0 81 437.879 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methoxyphenyl)-2-oxoethyl 4-(4-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-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) 3.57 12.28 -11.86 0 7 0 90 433.46 7 ↓
Ref Reference (pH 7) 3.57 12.33 -13.43 0 7 0 90 433.46 7 ↓

Analogs

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Popular Name: 2-(3,4-dimethylphenyl)-2-oxoethyl 4-(4-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate 2-(3,4-dimethylphenyl)-2-oxoethy…

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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) 4.34 14.22 -11.38 0 6 0 81 431.488 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dimethylphenyl)-2-oxoethyl 4-(4-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate 2-(3,4-dimethylphenyl)-2-oxoethy…

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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) 4.34 14.26 -12.66 0 6 0 81 431.488 6 ↓

Analogs

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Popular Name: [(1R)-1-methyl-2-oxo-2-phenyl-ethyl] [(1R)-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) 3.89 12.96 -13.03 0 6 0 81 403.434 6 ↓
Ref Reference (pH 7) 3.89 12.94 -11.53 0 6 0 81 403.434 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) 3.89 12.9 -11.65 0 6 0 81 403.434 6 ↓
Ref Reference (pH 7) 3.89 12.92 -13.18 0 6 0 81 403.434 6 ↓

Analogs

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Popular Name: [(1R)-1-methyl-2-oxo-2-phenyl-ethyl] [(1R)-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) 3.88 13.47 -11.62 0 6 0 81 417.461 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) 3.88 13.26 -11.4 0 6 0 81 417.461 6 ↓
Ref Reference (pH 7) 3.88 13.52 -12.63 0 6 0 81 417.461 6 ↓

Analogs

1174116
1174116

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Popular Name: [2-(4-methoxy-3-nitro-phenyl)-2-oxo-ethyl] [2-(4-methoxy-3-nitro-phenyl)-2-…

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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 1683 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 1683 0.24 Binding ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 1683 0.24 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) 3.47 13.22 -20.48 0 10 0 136 464.43 8 ↓
Ref Reference (pH 7) 3.47 13.22 -20.46 0 10 0 136 464.43 8 ↓

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) 4.88 13.68 -12.25 0 6 0 81 482.33 6 ↓
Ref Reference (pH 7) 4.88 13.67 -10.61 0 6 0 81 482.33 6 ↓
Ref Reference (pH 7) 4.88 13.68 -10.67 0 6 0 81 482.33 6 ↓

Analogs

1160961
1160961

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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) 4.75 13.56 -10.72 0 6 0 81 437.879 6 ↓
Ref Reference (pH 7) 4.75 13.57 -10.72 0 6 0 81 437.879 6 ↓
Ref Reference (pH 7) 4.75 13.56 -12.28 0 6 0 81 437.879 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methoxyphenyl)-2-oxoethyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate 2-(3-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) 3.56 11.72 -13.97 0 7 0 90 419.433 7 ↓
Ref Reference (pH 7) 3.56 11.72 -13.98 0 7 0 90 419.433 7 ↓

Analogs

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Popular Name: 2-(4-fluorophenyl)-2-oxoethyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate 2-(4-fluorophenyl)-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) 3.69 12.48 -11.32 0 6 0 81 407.397 6 ↓
Ref Reference (pH 7) 3.69 12.48 -11.28 0 6 0 81 407.397 6 ↓

Analogs

17122867
17122867

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Popular Name: 2-(2,5-dimethylphenyl)-2-oxoethyl 4-(4-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate 2-(2,5-dimethylphenyl)-2-oxoethy…

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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) 4.34 14.22 -10.39 0 6 0 81 431.488 6 ↓
Ref Reference (pH 7) 4.34 14.23 -11.58 0 6 0 81 431.488 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,5-dimethylphenyl)-2-oxoethyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate 2-(2,5-dimethylphenyl)-2-oxoethy…

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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) 4.35 13.64 -10.72 0 6 0 81 417.461 6 ↓
Ref Reference (pH 7) 4.35 13.66 -12.21 0 6 0 81 417.461 6 ↓
Ref Reference (pH 7) 4.35 13.64 -10.76 0 6 0 81 417.461 6 ↓

Parameters Provided:

ring.id = 41124
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 = 41124 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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