UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1R,2R)-1,2-dimethylbutyl]-N-[(3,5-dimethylisoxazol-4-yl)methyl]cyclopropanamine N-[(1R,2R)-1,2-dimethylbutyl]-N-…

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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) 2.92 8.43 -38.58 1 3 1 30 251.394 6 ↓
Hi High (pH 8-9.5) 2.92 6.97 -5.38 0 3 0 29 250.386 6 ↓

Analogs

44621985
44621985
44621988
44621988

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Popular Name: methyl 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) 1.16 4.87 -11.23 0 5 0 56 252.314 6 ↓
Mid Mid (pH 6-8) 1.16 6.84 -38.97 1 5 1 57 253.322 6 ↓

Analogs

44621985
44621985
44621988
44621988

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Popular Name: methyl 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) 1.16 3.94 -10.12 0 5 0 56 252.314 6 ↓
Mid Mid (pH 6-8) 1.16 6.02 -41.29 1 5 1 57 253.322 6 ↓

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) 1.20 7.45 -41.37 1 5 1 57 253.322 7 ↓
Mid Mid (pH 6-8) 1.20 5.47 -9.17 0 5 0 56 252.314 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) 0.76 6.53 -41.44 1 5 1 57 225.268 7 ↓
Mid Mid (pH 6-8) 0.76 4.6 -8.38 0 5 0 56 224.26 7 ↓

Parameters Provided:

ring.id = 206216
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 = 206216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=206216&filter.purchasability=annotated

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