UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Benzarone Benzarone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22AC-1-E Solute Carrier Family 22 Member 12 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S22AC_HUMAN Q96S37 Solute Carrier Family 22 Member 12, Human 2800 0.39 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) 3.96 0.72 -9.64 1 3 0 50 266.296 3 ↓

Analogs

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Popular Name: [4-(diethylaminomethyl)-5-hydroxy-2-methyl-benzofuran-3-yl]-(2,4-dimethoxyphenyl)methanone [4-(diethylaminomethyl)-5-hydrox…

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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) 4.36 9.2 -32.38 2 6 1 73 398.479 8 ↓
Mid Mid (pH 6-8) 4.36 9.99 -23.17 1 6 0 76 397.471 8 ↓

Analogs

34577526
34577526

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Popular Name: (5-hydroxy-2-methyl-benzofuran-3-yl)-(4-nitrophenyl)methanone (5-hydroxy-2-methyl-benzofuran-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) 3.32 7.01 -10.34 1 6 0 96 297.266 3 ↓
Hi High (pH 8-9.5) 3.32 7.78 -47.65 0 6 -1 99 296.258 3 ↓

Analogs

5688527
5688527

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Popular Name: (4-hydroxyphenyl)-(2-methylbenzofuran-3-yl)methanone (4-hydroxyphenyl)-(2-methylbenzo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 2500 0.41 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 2500 0.41 ADME/T ≤ 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) 3.39 6.29 -9.5 1 3 0 50 252.269 2 ↓

Analogs

5688527
5688527
34571974
34571974

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Popular Name: (4-methoxyphenyl)-(2-methylbenzofuran-3-yl)methanone (4-methoxyphenyl)-(2-methylbenzo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 4500 0.37 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 4500 0.37 ADME/T ≤ 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) 3.92 8.44 -9.16 0 3 0 39 266.296 3 ↓

Analogs

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Popular Name: (2-butylbenzofuran-3-yl)-(4-hydroxy-3-iodo-phenyl)methanone (2-butylbenzofuran-3-yl)-(4-hydr…

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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) 6.29 9.81 -8.42 1 3 0 50 420.246 5 ↓

Analogs

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Popular Name: (4-chlorophenyl)-[2-[(E)-2-(dimethylamino)vinyl]-5-methoxy-benzofuran-3-yl]methanone (4-chlorophenyl)-[2-[(E)-2-(dime…

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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 10.33 -11.27 0 4 0 43 355.821 5 ↓
Mid Mid (pH 6-8) 4.83 11.12 -9.66 0 4 0 43 355.821 5 ↓

Parameters Provided:

ring.id = 63
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 = 63 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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