UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-2-amino-4-(2,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3- (4S)-2-amino-4-(2,4-dichlorophen…

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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) 4.64 8.67 -15.14 2 6 0 83 487.362 3 ↓
Lo Low (pH 4.5-6) 4.64 9.12 -67.07 3 6 1 84 488.37 3 ↓

Analogs

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Popular Name: (4R)-2-amino-4-(2,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3- (4R)-2-amino-4-(2,4-dichlorophen…

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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) 4.64 8.65 -15.77 2 6 0 83 487.362 3 ↓
Lo Low (pH 4.5-6) 4.64 9.09 -68.7 3 6 1 84 488.37 3 ↓

Analogs

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Popular Name: (4S)-2-amino-4-(3,4-difluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3- (4S)-2-amino-4-(3,4-difluorophen…

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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) 4.09 7.85 -16.01 2 6 0 83 454.452 3 ↓
Lo Low (pH 4.5-6) 4.09 8.3 -68.45 3 6 1 84 455.46 3 ↓

Analogs

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Popular Name: (4R)-2-amino-4-(3,4-difluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3- (4R)-2-amino-4-(3,4-difluorophen…

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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) 4.09 7.81 -17.63 2 6 0 83 454.452 3 ↓
Lo Low (pH 4.5-6) 4.09 8.26 -73.74 3 6 1 84 455.46 3 ↓

Analogs

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Popular Name: (4S)-2-amino-4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carb (4S)-2-amino-4-(4-fluorophenyl)-…

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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) 3.99 7.83 -15.16 2 6 0 83 436.462 3 ↓
Lo Low (pH 4.5-6) 3.99 8.28 -67.04 3 6 1 84 437.47 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-4-(4-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carb (4R)-2-amino-4-(4-fluorophenyl)-…

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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) 3.99 7.81 -15.48 2 6 0 83 436.462 3 ↓
Lo Low (pH 4.5-6) 3.99 8.26 -68.05 3 6 1 84 437.47 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carb (4S)-2-amino-4-(2-fluorophenyl)-…

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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) 3.47 7.77 -17.11 2 6 0 83 436.462 3 ↓
Lo Low (pH 4.5-6) 3.47 8.22 -66.51 3 6 1 84 437.47 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carb (4R)-2-amino-4-(2-fluorophenyl)-…

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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) 3.47 7.71 -17.74 2 6 0 83 436.462 3 ↓
Lo Low (pH 4.5-6) 3.47 8.16 -68.64 3 6 1 84 437.47 3 ↓

Parameters Provided:

ring.id = 126942
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 = 126942 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=126942&filter.purchasability=annotated

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