UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42447941
42447941

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Popular Name: (1R)-N-(3-furylmethyl)-N-methyl-1-[(3S)-tetrahydrofuran-3-yl]ethane-1,2-diamine (1R)-N-(3-furylmethyl)-N-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) -0.03 1.39 -52.54 3 4 1 53 225.312 5 ↓
Lo Low (pH 4.5-6) -0.03 2.7 -128.79 4 4 2 54 226.32 5 ↓

Analogs

42447939
42447939

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Popular Name: (1S)-N-(3-furylmethyl)-N-methyl-1-[(3S)-tetrahydrofuran-3-yl]ethane-1,2-diamine (1S)-N-(3-furylmethyl)-N-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) -0.03 1 -45.71 3 4 1 53 225.312 5 ↓
Lo Low (pH 4.5-6) -0.03 2.61 -124.35 4 4 2 54 226.32 5 ↓

Analogs

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Popular Name: (1R)-N-methyl-N-[(2-methyl-3-furyl)methyl]-1-[(3S)-tetrahydrofuran-3-yl]ethane-1,2-diamine (1R)-N-methyl-N-[(2-methyl-3-fur…

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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) 0.19 1.62 -49.29 3 4 1 53 239.339 5 ↓
Lo Low (pH 4.5-6) 0.19 3.49 -130.02 4 4 2 54 240.347 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-N-[(2-methyl-3-furyl)methyl]-1-[(3S)-tetrahydrofuran-3-yl]ethane-1,2-diamine (1S)-N-methyl-N-[(2-methyl-3-fur…

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) 0.19 1.78 -44.88 3 4 1 53 239.339 5 ↓
Lo Low (pH 4.5-6) 0.19 3.43 -126.63 4 4 2 54 240.347 5 ↓

Parameters Provided:

ring.id = 619101
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 = 619101 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=619101&filter.purchasability=annotated

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