UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: chloromethylBLAHone chloromethylBLAHone

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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) 3.43 6.79 -13.65 1 3 0 46 308.815 1 ↓
Hi High (pH 8-9.5) 3.89 4.71 -43.69 0 3 -1 49 307.807 1 ↓

Analogs

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Popular Name: [(1S)-1-chloroethyl]BLAHone [(1S)-1-chloroethyl]BLAHone

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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) 3.80 7.18 -12.11 1 3 0 46 322.842 1 ↓
Hi High (pH 8-9.5) 4.25 5.46 -44.59 0 3 -1 49 321.834 1 ↓

Analogs

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Popular Name: [(1R)-1-chloroethyl]BLAHone [(1R)-1-chloroethyl]BLAHone

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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) 3.80 7.2 -10.57 1 3 0 46 322.842 1 ↓
Hi High (pH 8-9.5) 4.25 5.46 -44.58 0 3 -1 49 321.834 1 ↓

Analogs

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Popular Name: [(1S)-1-chloropropyl]BLAHone [(1S)-1-chloropropyl]BLAHone

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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) 4.30 7.89 -11.5 1 3 0 46 336.869 2 ↓
Mid Mid (pH 6-8) 4.76 6.17 -44.61 0 3 -1 49 335.861 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-chloropropyl]BLAHone [(1R)-1-chloropropyl]BLAHone

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.30 7.9 -9.99 1 3 0 46 336.869 2 ↓
Mid Mid (pH 6-8) 4.76 6.17 -44.51 0 3 -1 49 335.861 2 ↓

Parameters Provided:

ring.id = 210651
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 = 210651 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=210651&filter.purchasability=annotated

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