UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

16652248
16652248
16653422
16653422
16653444
16653444

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Popular Name: (2R)-N-benzyl-1-(2-furylmethyl)-4-(4-methoxyphenyl)sulfonyl-2-methyl-6-oxo-piperazine-2-carboxamide (2R)-N-benzyl-1-(2-furylmethyl)-…

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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 7.33 -17.72 1 9 0 109 497.573 8 ↓

Analogs

16652248
16652248
16653422
16653422
16653444
16653444

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Popular Name: (2S)-N-benzyl-1-(2-furylmethyl)-4-(4-methoxyphenyl)sulfonyl-2-methyl-6-oxo-piperazine-2-carboxamide (2S)-N-benzyl-1-(2-furylmethyl)-…

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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 6.26 -20.51 1 9 0 109 497.573 8 ↓

Analogs

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Popular Name: (2R)-N-benzyl-1-(2-furylmethyl)-2-methyl-6-oxo-4-(p-tolylsulfonyl)piperazine-2-carboxamide (2R)-N-benzyl-1-(2-furylmethyl)-…

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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) 2.51 8.68 -17.04 1 8 0 100 481.574 7 ↓

Analogs

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Popular Name: (2S)-N-benzyl-1-(2-furylmethyl)-2-methyl-6-oxo-4-(p-tolylsulfonyl)piperazine-2-carboxamide (2S)-N-benzyl-1-(2-furylmethyl)-…

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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) 2.51 7.62 -19.86 1 8 0 100 481.574 7 ↓

Analogs

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Popular Name: (2R)-N-benzyl-2-methyl-1-[(5-methyl-2-furyl)methyl]-6-oxo-4-(p-tolylsulfonyl)piperazine-2-carboxamid (2R)-N-benzyl-2-methyl-1-[(5-met…

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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) 2.73 9.29 -14.89 1 8 0 100 495.601 7 ↓

Analogs

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Popular Name: (2S)-N-benzyl-2-methyl-1-[(5-methyl-2-furyl)methyl]-6-oxo-4-(p-tolylsulfonyl)piperazine-2-carboxamid (2S)-N-benzyl-2-methyl-1-[(5-met…

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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) 2.73 9.59 -19.59 1 8 0 100 495.601 7 ↓

Analogs

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Popular Name: (2S)-4-(benzenesulfonyl)-N-benzyl-1-(2-furylmethyl)-2-methyl-6-oxo-piperazine-2-carboxamide (2S)-4-(benzenesulfonyl)-N-benzy…

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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) 2.06 7.45 -16.64 1 8 0 100 467.547 7 ↓

Analogs

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Popular Name: (2R)-4-(benzenesulfonyl)-N-benzyl-1-(2-furylmethyl)-2-methyl-6-oxo-piperazine-2-carboxamide (2R)-4-(benzenesulfonyl)-N-benzy…

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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) 2.06 6.89 -14.72 1 8 0 100 467.547 7 ↓

Analogs

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Popular Name: (2S)-4-(benzenesulfonyl)-N-benzyl-2-methyl-1-[(5-methyl-2-furyl)methyl]-6-oxo-piperazine-2-carboxami (2S)-4-(benzenesulfonyl)-N-benzy…

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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) 2.28 8.32 -16.99 1 8 0 100 481.574 7 ↓

Analogs

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Popular Name: (2R)-4-(benzenesulfonyl)-N-benzyl-2-methyl-1-[(5-methyl-2-furyl)methyl]-6-oxo-piperazine-2-carboxami (2R)-4-(benzenesulfonyl)-N-benzy…

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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) 2.28 8.92 -17.64 1 8 0 100 481.574 7 ↓

Analogs

16653366
16653366

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Popular Name: (2R)-4-(benzenesulfonyl)-1-(2-furylmethyl)-2-methyl-6-oxo-N-(p-tolylmethyl)piperazine-2-carboxamide (2R)-4-(benzenesulfonyl)-1-(2-fu…

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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) 2.51 8.41 -14.51 1 8 0 100 481.574 7 ↓

Analogs

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Popular Name: (2S)-4-(benzenesulfonyl)-1-(2-furylmethyl)-2-methyl-6-oxo-N-(p-tolylmethyl)piperazine-2-carboxamide (2S)-4-(benzenesulfonyl)-1-(2-fu…

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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) 2.51 7.45 -15.5 1 8 0 100 481.574 7 ↓

Analogs

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Popular Name: (2R)-4-(benzenesulfonyl)-2-methyl-1-[(5-methyl-2-furyl)methyl]-6-oxo-N-(p-tolylmethyl)piperazine-2-c (2R)-4-(benzenesulfonyl)-2-methy…

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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) 2.73 9.61 -17.54 1 8 0 100 495.601 7 ↓

Analogs

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Popular Name: (2S)-4-(benzenesulfonyl)-2-methyl-1-[(5-methyl-2-furyl)methyl]-6-oxo-N-(p-tolylmethyl)piperazine-2-c (2S)-4-(benzenesulfonyl)-2-methy…

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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) 2.73 8.33 -20.19 1 8 0 100 495.601 7 ↓

Parameters Provided:

ring.id = 84575
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 = 84575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=84575&filter.purchasability=annotated

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