UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (methylBLAHyl)methyl (methylBLAHyl)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) 3.29 9.32 -9.08 1 4 0 45 336.435 4 ↓

Analogs

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Popular Name: (isopropyl-methyl-BLAHyl)methyl (isopropyl-methyl-BLAHyl)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) 4.10 12.4 -8.62 0 4 0 34 378.516 5 ↓

Analogs

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Popular Name: (methylBLAHyl)methyl (methylBLAHyl)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) 4.03 9.88 -8.83 1 4 0 45 350.462 4 ↓

Analogs

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Popular Name: (isopropyl-methyl-BLAHyl)methyl (isopropyl-methyl-BLAHyl)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) 4.84 12.97 -8.4 0 4 0 34 392.543 5 ↓

Analogs

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Popular Name: (methylBLAHyl)methyl (methylBLAHyl)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) 4.54 10.56 -8.5 1 4 0 45 364.489 4 ↓

Analogs

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Popular Name: (isopropyl-methyl-BLAHyl)methyl (isopropyl-methyl-BLAHyl)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) 5.34 13.64 -8.01 0 4 0 34 406.57 5 ↓

Analogs

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Popular Name: (methylBLAHyl)methyl (methylBLAHyl)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) 3.53 9.69 -10.61 1 5 0 55 394.515 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (isopropyl-methyl-BLAHyl)methyl (isopropyl-methyl-BLAHyl)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) 4.34 12.64 -8.64 0 5 0 44 436.596 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (methylBLAHyl)methyl (methylBLAHyl)methyl

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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) 5.04 10.95 -8.37 1 4 0 45 378.516 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (isopropyl-methyl-BLAHyl)methyl (isopropyl-methyl-BLAHyl)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) 5.85 14.03 -7.96 0 4 0 34 420.597 5 ↓

Analogs

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Popular Name: (isopropyl-methyl-BLAHyl)methanol (isopropyl-methyl-BLAHyl)methanol

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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) 2.56 8.6 -41.19 2 3 1 30 297.422 2 ↓

Analogs

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Popular Name: isopropyl-dimethyl-BLAH isopropyl-dimethyl-BLAH

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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 11.74 -37.58 1 2 1 9 281.423 1 ↓

Parameters Provided:

ring.id = 227221
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 = 227221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=227221&filter.purchasability=annotated

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