UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11785306
11785306

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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) 3.62 -2.98 -22.83 1 7 0 93 448.566 8 ↓
Hi High (pH 8-9.5) 3.62 -2.4 -55.09 0 7 -1 95 447.558 8 ↓

Analogs

11997040
11997040
14988461
14988461

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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) 4.05 -3.71 -22.04 1 7 0 93 471 7 ↓

Analogs

14988461
14988461
11997037
11997037

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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) 4.05 -3.63 -22.09 1 7 0 93 471 7 ↓

Analogs

12457019
12457019
14981249
14981249

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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) 3.54 -2.71 -24.66 1 7 0 93 454.545 7 ↓

Analogs

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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) 3.70 -2.2 -19.76 1 7 0 93 472.535 6 ↓

Analogs

12619084
12619084
11790038
11790038

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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) 4.25 -2.58 -18.21 1 7 0 93 464.609 6 ↓
Hi High (pH 8-9.5) 4.25 -2.11 -51.42 0 7 -1 95 463.601 6 ↓

Analogs

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Popular Name: 2-[(4-dimethylaminophenyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 2-[(4-dimethylaminophenyl)sulfam…

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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) 2.02 5.2 -151.68 2 7 -1 108 380.471 5 ↓
Hi High (pH 8-9.5) 2.02 3.84 -141.57 1 7 -2 104 379.463 5 ↓
Lo Low (pH 4.5-6) 2.02 5.03 -93.84 3 7 0 106 381.479 5 ↓

Parameters Provided:

ring.id = 57890
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 = 57890 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=57890&filter.purchasability=annotated

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