UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-(adamantane-1-carbonyl)-N-(2-methylsulfonylethyl)pyrrolidine-2-carboxamide (2S)-1-(adamantane-1-carbonyl)-N…

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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) 1.50 4.67 -31.72 1 6 0 84 382.526 5 ↓

Analogs

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Popular Name: (2R)-1-(adamantane-1-carbonyl)-N-(2-methylsulfonylethyl)pyrrolidine-2-carboxamide (2R)-1-(adamantane-1-carbonyl)-N…

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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) 1.50 5.31 -31.97 1 6 0 84 382.526 5 ↓

Analogs

37825597
37825597
37825598
37825598
37825599
37825599
37825600
37825600

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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) 2.34 8.8 -15.66 1 6 0 76 362.47 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) 2.58 9.78 -18.83 0 6 0 67 376.497 6 ↓

Analogs

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Popular Name: (3S)-1-(adamantane-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(adamantane-1-carbonyl)-3…

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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) 2.59 8.3 -43.81 0 4 -1 60 290.383 2 ↓

Analogs

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Popular Name: (3R)-1-(adamantane-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(adamantane-1-carbonyl)-3…

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Activity (Go SEA)

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) 2.59 8.39 -55.56 0 4 -1 60 290.383 2 ↓

Analogs

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Popular Name: 2-[(2R)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(adamantane-1-carbonyl…

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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) 2.51 9.95 -71.66 0 4 -1 60 290.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(adamantane-1-carbonyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.51 9.81 -70.88 0 4 -1 60 290.383 3 ↓

Parameters Provided:

ring.id = 38950
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 = 38950 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=38950&filter.purchasability=annotated

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