UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(2S)-2-(4-methoxyphenyl)-2-morpholino-ethyl]-3-phenyl-2-thioxo-1H-imidazole-4-carboxamide N-[(2S)-2-(4-methoxyphenyl)-2-mo…

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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) 2.20 7.92 -18.51 2 7 0 72 438.553 7 ↓
Lo Low (pH 4.5-6) 2.20 9.87 -54.79 3 7 1 73 439.561 7 ↓

Analogs

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Popular Name: N-[(2R)-2-(4-methoxyphenyl)-2-morpholino-ethyl]-3-phenyl-2-thioxo-1H-imidazole-4-carboxamide N-[(2R)-2-(4-methoxyphenyl)-2-mo…

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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) 2.20 8.06 -19.04 2 7 0 72 438.553 7 ↓
Lo Low (pH 4.5-6) 2.20 10.3 -55.97 3 7 1 73 439.561 7 ↓

Analogs

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Popular Name: N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholino-ethyl]-3-(4-fluorophenyl)-2-thioxo-1H-imidazole-4-carbo N-[(2S)-2-(3,4-dimethoxyphenyl)-…

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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) 1.96 7.75 -18.89 2 8 0 81 486.569 8 ↓
Lo Low (pH 4.5-6) 1.96 9.73 -57.24 3 8 1 82 487.577 8 ↓

Analogs

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Popular Name: N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholino-ethyl]-3-(4-fluorophenyl)-2-thioxo-1H-imidazole-4-carbo N-[(2R)-2-(3,4-dimethoxyphenyl)-…

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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) 1.96 7.61 -18.89 2 8 0 81 486.569 8 ↓
Lo Low (pH 4.5-6) 1.96 9.59 -57.18 3 8 1 82 487.577 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholino-ethyl]-3-phenyl-2-thioxo-1H-imidazole-4-carboxamide N-[(2S)-2-(3,4-dimethoxyphenyl)-…

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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) 1.79 7.68 -20.23 2 8 0 81 468.579 8 ↓
Lo Low (pH 4.5-6) 1.79 9.66 -57.95 3 8 1 82 469.587 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholino-ethyl]-3-phenyl-2-thioxo-1H-imidazole-4-carboxamide N-[(2R)-2-(3,4-dimethoxyphenyl)-…

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) 1.79 7.9 -20.66 2 8 0 81 468.579 8 ↓
Lo Low (pH 4.5-6) 1.79 9.9 -58.68 3 8 1 82 469.587 8 ↓

Parameters Provided:

ring.id = 103388
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 = 103388 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=103388&filter.purchasability=annotated

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