UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

409812
409812
1670127
1670127

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Popular Name: N-(4-aminocyclohexyl)-1-hydroxy-naphthalene-2-carboxamide N-(4-aminocyclohexyl)-1-hydroxy-…

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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) 2.37 4.42 -53.02 5 4 1 77 285.367 2 ↓
Hi High (pH 8-9.5) 2.37 5.42 -85.65 4 4 0 80 284.359 2 ↓

Analogs

46989102
46989102
46989103
46989103
455308
455308
998665
998665

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Popular Name: N-(4-aminocyclohexyl)naphthalene-2-carboxamide N-(4-aminocyclohexyl)naphthalene…

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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) 2.11 6.23 -56.4 4 3 1 57 269.368 2 ↓

Analogs

46989102
46989102
46989103
46989103
455308
455308
998665
998665

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Popular Name: N-[4-(methylamino)cyclohexyl]naphthalene-2-carboxamide N-[4-(methylamino)cyclohexyl]nap…

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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) 3.02 7.52 -46.45 3 3 1 46 283.395 3 ↓

Analogs

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Popular Name: 1-hydroxy-N-[(1S,3R)-3-methylcyclohexyl]naphthalene-2-carboxamide 1-hydroxy-N-[(1S,3R)-3-methylcyc…

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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) 4.48 7.78 -10.62 2 3 0 49 283.371 2 ↓
Hi High (pH 8-9.5) 4.48 8.79 -57.24 1 3 -1 52 282.363 2 ↓

Analogs

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Popular Name: 1-hydroxy-N-[(1S,3S)-3-methylcyclohexyl]naphthalene-2-carboxamide 1-hydroxy-N-[(1S,3S)-3-methylcyc…

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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) 4.48 8.2 -10.11 2 3 0 49 283.371 2 ↓
Hi High (pH 8-9.5) 4.48 9.21 -56.66 1 3 -1 52 282.363 2 ↓

Analogs

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Popular Name: 1-hydroxy-N-[(1R,3R)-3-methylcyclohexyl]naphthalene-2-carboxamide 1-hydroxy-N-[(1R,3R)-3-methylcyc…

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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) 4.48 8.2 -9.97 2 3 0 49 283.371 2 ↓
Hi High (pH 8-9.5) 4.48 9.21 -56.64 1 3 -1 52 282.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-hydroxy-N-[(1R,3S)-3-methylcyclohexyl]naphthalene-2-carboxamide 1-hydroxy-N-[(1R,3S)-3-methylcyc…

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) 4.48 7.78 -10.59 2 3 0 49 283.371 2 ↓
Hi High (pH 8-9.5) 4.48 8.79 -57.23 1 3 -1 52 282.363 2 ↓

Parameters Provided:

ring.id = 123351
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 = 123351 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123351&filter.purchasability=annotated

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