UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3S)-3-hydroxypyrrolidin-1-yl]-(3-pyrrol-1-ylphenyl)methanone [(3S)-3-hydroxypyrrolidin-1-yl]-…

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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) 0.84 4.87 -13.82 1 4 0 45 256.305 2 ↓

Analogs

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Popular Name: [(3R)-3-hydroxypyrrolidin-1-yl]-(3-pyrrol-1-ylphenyl)methanone [(3R)-3-hydroxypyrrolidin-1-yl]-…

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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) 0.84 4.96 -11.45 1 4 0 45 256.305 2 ↓

Analogs

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Popular Name: pyrrolidin-1-yl-(3-pyrrol-1-ylphenyl)methanone pyrrolidin-1-yl-(3-pyrrol-1-ylph…

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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) 1.75 8.27 -12.92 0 3 0 25 240.306 2 ↓

Analogs

41812273
41812273
41812275
41812275
13259374
13259374
33442088
33442088

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Popular Name: (2R)-1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxylic (2R)-1-(3-pyrrol-1-ylbenzoyl)pyr…

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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) -0.47 9.21 -61.39 0 5 -1 65 283.307 3 ↓

Analogs

41812273
41812273
41812275
41812275
13259374
13259374
33442088
33442088

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxylic (2S)-1-(3-pyrrol-1-ylbenzoyl)pyr…

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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) -0.47 9.5 -64.9 0 5 -1 65 283.307 3 ↓

Analogs

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Popular Name: (2S,4R)-4-amino-N-ethyl-1-(2-hydroxy-5-pyrrol-1-yl-benzoyl)pyrrolidine-2-carboxamide (2S,4R)-4-amino-N-ethyl-1-(2-hyd…

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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) 0.30 3.06 -71.93 5 7 1 102 343.407 4 ↓
Hi High (pH 8-9.5) 0.30 4.02 -102.58 4 7 0 105 342.399 4 ↓
Hi High (pH 8-9.5) 0.30 2.77 -17.05 4 7 0 101 342.399 4 ↓

Parameters Provided:

ring.id = 8635
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 = 8635 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=8635&filter.purchasability=annotated

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