UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37787450
37787450
37787451
37787451
37787452
37787452
37787453
37787453
37787457
37787457

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Popular Name: N-[(1R,2R)-2-cyclohexylcyclohexyl]-1,3,5-trimethyl-pyrazol-4-amine N-[(1R,2R)-2-cyclohexylcyclohexy…

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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) 5.34 9.09 -4.11 1 3 0 30 289.467 3 ↓
Mid Mid (pH 6-8) 5.34 9.21 -26.78 2 3 1 31 290.475 3 ↓

Analogs

37787457
37787457
37787458
37787458

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Popular Name: N-[(1S,2R)-2-cyclohexylcyclohexyl]-1,3,5-trimethyl-pyrazol-4-amine N-[(1S,2R)-2-cyclohexylcyclohexy…

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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) 5.34 8.68 -4.41 1 3 0 30 289.467 3 ↓
Mid Mid (pH 6-8) 5.34 8.81 -26.5 2 3 1 31 290.475 3 ↓

Analogs

37787457
37787457
37787458
37787458

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-2-cyclohexylcyclohexyl]-1,3,5-trimethyl-pyrazol-4-amine N-[(1R,2S)-2-cyclohexylcyclohexy…

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) 5.34 9.05 -5.07 1 3 0 30 289.467 3 ↓
Mid Mid (pH 6-8) 5.34 9.17 -26.21 2 3 1 31 290.475 3 ↓

Analogs

37787457
37787457
37787458
37787458

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-2-cyclohexylcyclohexyl]-1,3,5-trimethyl-pyrazol-4-amine N-[(1S,2S)-2-cyclohexylcyclohexy…

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) 5.34 8.95 -4.14 1 3 0 30 289.467 3 ↓
Mid Mid (pH 6-8) 5.34 9.07 -26.78 2 3 1 31 290.475 3 ↓

Parameters Provided:

ring.id = 550342
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 = 550342 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=550342&filter.purchasability=annotated

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