UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4-aminophenyl)methylsulfonyl-methyl-amino]-N-cyclopropyl-acetamide 2-[(4-aminophenyl)methylsulfonyl…

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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) 0.36 1.49 -22.21 3 6 0 93 297.38 6 ↓

Analogs

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Popular Name: 2-[(3-aminophenyl)methylsulfonyl-methyl-amino]-N-cyclopropyl-acetamide 2-[(3-aminophenyl)methylsulfonyl…

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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) 0.34 1.48 -22.02 3 6 0 93 297.38 6 ↓

Analogs

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Popular Name: 2-[[4-(aminomethyl)phenyl]methylsulfonyl-methyl-amino]-N-cyclopropyl-acetamide 2-[[4-(aminomethyl)phenyl]methyl…

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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) 0.47 1.65 -61.25 4 6 1 94 312.415 7 ↓

Analogs

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Popular Name: 2-[[2-(aminomethyl)phenyl]methylsulfonyl-methyl-amino]-N-cyclopropyl-acetamide 2-[[2-(aminomethyl)phenyl]methyl…

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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) 0.42 1.69 -64.82 4 6 1 94 312.415 7 ↓
Hi High (pH 8-9.5) 0.42 1.3 -21.27 3 6 0 93 311.407 7 ↓

Analogs

25766021
25766021
25767136
25767136
36782534
36782534
36782665
36782665

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Popular Name: 2-[(4-cyanophenyl)methylsulfonyl-methyl-amino]-N-cyclopropyl-acetamide 2-[(4-cyanophenyl)methylsulfonyl…

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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) 1.04 4 -24.36 1 6 0 90 307.375 6 ↓

Analogs

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Popular Name: 2-[(2-cyanophenyl)methylsulfonyl-methyl-amino]-N-cyclopropyl-acetamide 2-[(2-cyanophenyl)methylsulfonyl…

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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) 0.99 3.83 -24.56 1 6 0 90 307.375 6 ↓

Analogs

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Popular Name: 2-[[3-(aminomethyl)phenyl]methylsulfonylamino]-N-cyclopropyl-acetamide 2-[[3-(aminomethyl)phenyl]methyl…

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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) 0.20 -0.39 -60.24 5 6 1 103 298.388 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(aminomethyl)phenyl]methylsulfonyl-methyl-amino]-N-cyclopropyl-acetamide 2-[[3-(aminomethyl)phenyl]methyl…

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) 0.45 1.64 -59.23 4 6 1 94 312.415 7 ↓
Hi High (pH 8-9.5) 0.45 1.23 -22.55 3 6 0 93 311.407 7 ↓

Parameters Provided:

ring.id = 49824
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 = 49824 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=49824&filter.purchasability=annotated

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