UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

539371
539371
5188083
5188083
5188103
5188103
5212417
5212417
5212421
5212421

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Popular Name: 3-(2-aminoanilino)-5-(4-fluorophenyl)-2-cyclohexen-1-one 3-(2-aminoanilino)-5-(4-fluoroph…

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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) 3.66 0.02 -9.62 3 3 0 55 296.345 3 ↓

Analogs

5188083
5188083
5188103
5188103
5212417
5212417
5212421
5212421
539370
539370

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Popular Name: 3-(2-aminoanilino)-5-(4-fluorophenyl)-2-cyclohexen-1-one 3-(2-aminoanilino)-5-(4-fluoroph…

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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) 3.66 -0.13 -14.29 3 3 0 55 296.345 3 ↓

Analogs

539795
539795

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Popular Name: (4S)-6-keto-4-phenyl-2-(p-toluidino)cyclohexene-1-carbaldehyde (4S)-6-keto-4-phenyl-2-(p-toluid…

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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) 4.27 2.58 -15.29 1 3 0 46 305.377 4 ↓

Analogs

539794
539794

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Popular Name: (4R)-6-keto-4-phenyl-2-(p-toluidino)cyclohexene-1-carbaldehyde (4R)-6-keto-4-phenyl-2-(p-toluid…

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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) 4.27 2.58 -15.67 1 3 0 46 305.377 4 ↓

Analogs

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Popular Name: 3-(2-aminoanilino)-5-(2-chloro-6-fluorophenyl)-2-cyclohexen-1-one 3-(2-aminoanilino)-5-(2-chloro-6…

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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) 3.77 -0.26 -8.43 3 3 0 55 330.79 3 ↓

Analogs

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Popular Name: 3-(2-aminoanilino)-5-(2-chloro-6-fluorophenyl)-2-cyclohexen-1-one 3-(2-aminoanilino)-5-(2-chloro-6…

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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) 3.77 -0.39 -12.05 3 3 0 55 330.79 3 ↓

Analogs

5363856
5363856
5363857
5363857

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Popular Name: 2-chloro-3-((4-iodophenyl)amino)-5-phenylcyclohex-2-en-1-one, 97% 2-chloro-3-((4-iodophenyl)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) 5.48 11.4 -8.39 1 2 0 29 423.681 3 ↓

Analogs

5363856
5363856
5363857
5363857

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-3-((4-iodophenyl)amino)-5-phenylcyclohex-2-en-1-one, 97% 2-chloro-3-((4-iodophenyl)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) 5.48 11.42 -8.17 1 2 0 29 423.681 3 ↓

Parameters Provided:

ring.id = 221159
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 = 221159 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221159&filter.purchasability=annotated

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