UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 2.34 8.08 -15.75 0 7 0 82 394.427 6 ↓
Lo Low (pH 4.5-6) 2.34 10.93 -52.99 1 7 1 83 395.435 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) 2.72 8.97 -15.52 0 7 0 82 408.454 7 ↓
Lo Low (pH 4.5-6) 2.72 11.85 -52.71 1 7 1 83 409.462 7 ↓

Analogs

5346992
5346992

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Popular Name: isopropyl isopropyl

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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) 3.08 9.72 -15.56 0 7 0 82 422.481 7 ↓
Lo Low (pH 4.5-6) 3.08 12.56 -52.56 1 7 1 83 423.489 7 ↓

Analogs

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Popular Name: propyl propyl

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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) 3.22 9.76 -15.37 0 7 0 82 422.481 8 ↓
Lo Low (pH 4.5-6) 3.22 12.65 -52.55 1 7 1 83 423.489 8 ↓

Analogs

9305713
9305713

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 2.14 8.23 -16.67 0 8 0 91 438.48 9 ↓
Lo Low (pH 4.5-6) 2.14 11.08 -53.98 1 8 1 92 439.488 9 ↓

Analogs

13735216
13735216
13685458
13685458

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Popular Name: 3-acetyl-9-(3-pyridylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-(3-pyridylmethyl)-8,1…

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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) 1.62 5.53 -11.11 0 6 0 73 336.347 3 ↓
Lo Low (pH 4.5-6) 1.62 6 -43.75 1 6 1 74 337.355 3 ↓

Parameters Provided:

ring.id = 565181
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 = 565181 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=565181&filter.purchasability=annotated

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