UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49089148
49089148
49089149
49089149

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Popular Name: [hydroxy(phosphonooxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl]

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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) -2.50 3.11 -354.52 1 14 -4 226 470.16 8 ↓
Mid Mid (pH 6-8) -2.50 1.96 -219.2 2 14 -3 223 471.168 8 ↓

Analogs

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Popular Name: 2-[(1R,2S,5S,6S)-2-[(E,3R)-1,3-dimethyl-4-oxo-hex-1-enyl]-3,5,6-trimethyl-6-bicyclo[3.1.0]hex-3-enyl 2-[(1R,2S,5S,6S)-2-[(E,3R)-1,3-d…

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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) 6.06 13.93 -13.37 0 4 0 57 398.543 6 ↓

Analogs

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Popular Name: 2-[(1R,2R,5S,6S)-2-[(E,3R)-1,3-dimethyl-4-oxo-hex-1-enyl]-3,5,6-trimethyl-6-bicyclo[3.1.0]hex-3-enyl 2-[(1R,2R,5S,6S)-2-[(E,3R)-1,3-d…

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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) 6.06 13.1 -13.33 0 4 0 57 398.543 6 ↓

Analogs

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Popular Name: (1R,2S)-N-[(1S,5R)-4-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-3-enyl]-2-phenyl-cyclopropanecarboxamid (1R,2S)-N-[(1S,5R)-4-acetyl-6,6-…

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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 10.61 -6.84 1 3 0 46 309.409 4 ↓

Analogs

8964630
8964630

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Popular Name: (1R,2Z,5S)-2-[1-[2-[2-[[(1Z)-1-[(1R,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]amino] (1R,2Z,5S)-2-[1-[2-[2-[[(1Z)-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) 5.81 10.43 -84.21 0 4 -2 71 446.682 9 ↓
Mid Mid (pH 6-8) 5.27 12.24 -41.1 1 4 -1 65 447.69 9 ↓
Lo Low (pH 4.5-6) 4.73 13.68 -12.81 2 4 0 58 448.698 9 ↓

Parameters Provided:

ring.id = 73583
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 = 73583 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=73583&filter.purchasability=annotated

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