UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41543658
41543658
25077163
25077163
25107675
25107675
25107679
25107679
41535702
41535702

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Popular Name: (2S)-2-(2-furyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbonyl)-2H-p (2S)-2-(2-furyl)-4-hydroxy-1-(2-…

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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) 1.73 8.26 -61.59 2 7 0 94 397.475 6 ↓
Lo Low (pH 4.5-6) 1.73 7.5 -44.81 3 7 1 91 398.483 6 ↓

Analogs

25107675
25107675
25107679
25107679
41535702
41535702
41535707
41535707

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Popular Name: (2R)-2-(2-furyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbonyl)-2H-p (2R)-2-(2-furyl)-4-hydroxy-1-(2-…

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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) 1.73 9.13 -73.12 2 7 0 94 397.475 6 ↓
Lo Low (pH 4.5-6) 1.73 8.24 -46.07 3 7 1 91 398.483 6 ↓

Analogs

41543664
41543664
25107069
25107069
25107076
25107076
25107675
25107675
25107679
25107679

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Popular Name: (2S)-4-hydroxy-2-(5-methyl-2-furyl)-1-(2-pyrrolidin-1-ylethyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbo (2S)-4-hydroxy-2-(5-methyl-2-fur…

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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) 1.95 9.37 -55.99 2 7 0 94 411.502 6 ↓
Lo Low (pH 4.5-6) 1.95 8.62 -41.21 3 7 1 91 412.51 6 ↓

Analogs

25107069
25107069
25107076
25107076
25107851
25107851
25107856
25107856
41535712
41535712

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Popular Name: (2R)-4-hydroxy-2-(5-methyl-2-furyl)-1-(2-pyrrolidin-1-ylethyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbo (2R)-4-hydroxy-2-(5-methyl-2-fur…

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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) 1.95 9.06 -61.27 2 7 0 94 411.502 6 ↓
Lo Low (pH 4.5-6) 1.95 8.3 -44.15 3 7 1 91 412.51 6 ↓

Parameters Provided:

ring.id = 546621
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 = 546621 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=546621&filter.purchasability=annotated

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