UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-[(4-methylcyclohexyl)amino]ethyl]cinnolin-4-one 1-[2-[(4-methylcyclohexyl)amino]…

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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) 1.87 8.16 -59.6 2 4 1 52 286.399 4 ↓

Analogs

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Popular Name: 1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]ethyl]cinnolin-4-one 1-[2-[[(1S,2R)-2-methylcyclohexy…

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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 8.02 -58.55 2 4 1 52 286.399 4 ↓

Analogs

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Popular Name: 1-[2-[[(1S,2S)-2-methylcyclohexyl]amino]ethyl]cinnolin-4-one 1-[2-[[(1S,2S)-2-methylcyclohexy…

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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 8.22 -57.63 2 4 1 52 286.399 4 ↓

Analogs

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Popular Name: 1-[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethyl]cinnolin-4-one 1-[2-[[(1R,2R)-2-methylcyclohexy…

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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 8.22 -57.69 2 4 1 52 286.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1R,2S)-2-methylcyclohexyl]amino]ethyl]cinnolin-4-one 1-[2-[[(1R,2S)-2-methylcyclohexy…

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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 8.02 -58.02 2 4 1 52 286.399 4 ↓

Analogs

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Popular Name: 1-[2-[[(1S,3R)-3-methylcyclohexyl]amino]ethyl]cinnolin-4-one 1-[2-[[(1S,3R)-3-methylcyclohexy…

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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) 2.10 8.15 -59.59 2 4 1 52 286.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1S,3S)-3-methylcyclohexyl]amino]ethyl]cinnolin-4-one 1-[2-[[(1S,3S)-3-methylcyclohexy…

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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) 2.10 7.91 -59.35 2 4 1 52 286.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1R,3R)-3-methylcyclohexyl]amino]ethyl]cinnolin-4-one 1-[2-[[(1R,3R)-3-methylcyclohexy…

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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) 2.10 7.91 -59.15 2 4 1 52 286.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1R,3S)-3-methylcyclohexyl]amino]ethyl]cinnolin-4-one 1-[2-[[(1R,3S)-3-methylcyclohexy…

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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) 2.10 8.14 -59.17 2 4 1 52 286.399 4 ↓

Analogs

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Popular Name: 1-[2-(cyclohexylamino)ethyl]cinnolin-4-one 1-[2-(cyclohexylamino)ethyl]cinn…

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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) 2.10 7.54 -58.88 2 4 1 52 272.372 4 ↓

Parameters Provided:

ring.id = 74775
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 = 74775 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74775&filter.purchasability=annotated

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