UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S)-1-(1-methylcyclopropyl)ethyl]-2-(pyrrolidin-1-ylmethyl)aniline N-[(1S)-1-(1-methylcyclopropyl)e…

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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) 3.78 10.25 -32.35 2 2 1 16 259.417 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(1-methylcyclopropyl)ethyl]-2-(pyrrolidin-1-ylmethyl)aniline N-[(1R)-1-(1-methylcyclopropyl)e…

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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) 3.78 10.25 -32.21 2 2 1 16 259.417 5 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropylethyl]-2-(pyrrolidin-1-ylmethyl)aniline N-[(1S)-1-cyclopropylethyl]-2-(p…

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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) 3.82 9.47 -31.53 2 2 1 16 245.39 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropylethyl]-2-(pyrrolidin-1-ylmethyl)aniline N-[(1R)-1-cyclopropylethyl]-2-(p…

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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) 3.82 9.59 -31.85 2 2 1 16 245.39 5 ↓

Analogs

41970281
41970281
5701405
5701405
3888902
3888902

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Popular Name: N-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)aniline N-(cyclopropylmethyl)-2-(pyrroli…

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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) 2.82 8.99 -31.8 2 2 1 16 231.363 5 ↓

Parameters Provided:

ring.id = 149945
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 = 149945 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=149945&filter.purchasability=annotated

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