UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-3-(m-tolyl)-3-ureido-propanamide (3R)-N-[(2R)-2-(3-methoxyphenyl)…

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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) 1.90 7.37 -49.29 5 7 1 98 425.553 9 ↓

Analogs

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Popular Name: (3S)-N-[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-3-(m-tolyl)-3-ureido-propanamide (3S)-N-[(2R)-2-(3-methoxyphenyl)…

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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) 1.90 7.21 -51.04 5 7 1 98 425.553 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-3-(m-tolyl)-3-ureido-propanamide (3R)-N-[(2S)-2-(3-methoxyphenyl)…

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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) 1.90 7.27 -50.26 5 7 1 98 425.553 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-3-(m-tolyl)-3-ureido-propanamide (3S)-N-[(2S)-2-(3-methoxyphenyl)…

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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) 1.90 7.19 -48.89 5 7 1 98 425.553 9 ↓

Analogs

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Popular Name: 3-(4-ethylphenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]propanamide 3-(4-ethylphenyl)-N-[(2S)-2-(2-m…

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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) 4.68 12.36 -41.61 2 4 1 43 381.54 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-ethylphenyl)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]propanamide 3-(4-ethylphenyl)-N-[(2R)-2-(2-m…

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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) 4.68 11.51 -42.99 2 4 1 43 381.54 9 ↓

Analogs

13010869
13010869

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Popular Name: 3-(3,5-dimethoxyphenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]propanamide 3-(3,5-dimethoxyphenyl)-N-[(2S)-…

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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) 3.81 9.52 -41.43 2 6 1 61 413.538 10 ↓

Analogs

13010868
13010868

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Popular Name: 3-(3,5-dimethoxyphenyl)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]propanamide 3-(3,5-dimethoxyphenyl)-N-[(2R)-…

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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) 3.81 8.67 -41.37 2 6 1 61 413.538 10 ↓

Parameters Provided:

ring.id = 19537
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 = 19537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=19537&filter.purchasability=annotated

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