UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12537594
12537594
12537596
12537596
12537598
12537598

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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) 6.49 15.84 -39.68 2 8 1 96 474.585 7 ↓
Hi High (pH 8-9.5) 6.49 15.67 -14.25 1 8 0 94 473.577 7 ↓

Analogs

12537596
12537596
12537598
12537598
12537592
12537592

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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) 6.49 15.74 -39.29 2 8 1 96 474.585 7 ↓
Hi High (pH 8-9.5) 6.49 15.57 -14.25 1 8 0 94 473.577 7 ↓

Analogs

12537598
12537598
12537592
12537592
12537594
12537594

Draw Identity 99% 90% 80% 70%

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) 6.49 15.75 -39.72 2 8 1 96 474.585 7 ↓
Hi High (pH 8-9.5) 6.49 15.58 -14.32 1 8 0 94 473.577 7 ↓

Analogs

12537592
12537592
12537594
12537594
12537596
12537596

Draw Identity 99% 90% 80% 70%

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) 6.49 15.82 -39.35 2 8 1 96 474.585 7 ↓
Hi High (pH 8-9.5) 6.49 15.65 -14.19 1 8 0 94 473.577 7 ↓

Analogs

4550929
4550929

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Popular Name: phenylBLAH phenylBLAH

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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) 3.10 9.26 -25.36 2 5 1 60 254.317 1 ↓
Hi High (pH 8-9.5) 3.10 8.91 -9.32 1 5 0 59 253.309 1 ↓

Analogs

4550928
4550928

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Popular Name: phenylBLAH phenylBLAH

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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) 3.10 9.18 -25.32 2 5 1 60 254.317 1 ↓
Hi High (pH 8-9.5) 3.10 8.83 -9.3 1 5 0 59 253.309 1 ↓

Parameters Provided:

ring.id = 104565
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 = 104565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=104565&filter.purchasability=annotated

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