UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5053509
5053509
6614881
6614881

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Popular Name: (4-chlorophenyl)-(2,2-dimethylpropanoyl)BLAHdione (4-chlorophenyl)-(2,2-dimethylpr…

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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) 3.92 11.18 -19.27 0 6 0 70 435.911 3 ↓

Analogs

4542487
4542487
4542488
4542488

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Popular Name: benzoyl-(1-naphthyl)BLAHdione benzoyl-(1-naphthyl)BLAHdione

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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) 4.67 15.04 -24.35 0 6 0 70 471.516 3 ↓

Analogs

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Popular Name: ethyl 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) 8.16 16.91 -12.25 0 6 0 58 510.663 7 ↓

Analogs

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Popular Name: ethyl 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) 8.16 16.92 -12.32 0 6 0 58 510.663 7 ↓

Analogs

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Popular Name: 1-[(5R)-8-(4-ethylphenyl)-6-phenyl-4-(p-tolyl)-1-thia-3,4,6,7-tetrazaspiro[4.5]deca-2,7,9-trien-2-yl 1-[(5R)-8-(4-ethylphenyl)-6-phen…

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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) 6.88 15.38 -13.11 0 5 0 48 466.61 5 ↓

Analogs

16037657
16037657
16037658
16037658
16037659
16037659
4372499
4372499
4372500
4372500

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Popular Name: (nitro-phenyl-BLAHyl)-phenyl-methanone (nitro-phenyl-BLAHyl)-phenyl-met…

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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 1.39 -13.42 0 6 0 78 397.434 4 ↓

Analogs

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Popular Name: (4-bromobenzoyl)-(p-tolyl)BLAHdione (4-bromobenzoyl)-(p-tolyl)BLAHdione

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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) 4.81 14.66 -20.92 0 5 0 67 513.391 3 ↓

Parameters Provided:

ring.id = 42354
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 = 42354 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=42354&filter.purchasability=annotated

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