UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36158866
36158866

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Popular Name: [methyl-[(5-methyl-2-furyl)methyl]amino]methylBLAHone [methyl-[(5-methyl-2-furyl)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) 2.19 6.93 -14.71 1 5 0 62 329.425 4 ↓

Analogs

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Popular Name: [[(1S)-1-(2-furyl)ethyl]-methyl-amino]methylBLAHone [[(1S)-1-(2-furyl)ethyl]-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) 2.53 8.94 -50.66 2 5 1 63 330.433 4 ↓
Mid Mid (pH 6-8) 2.53 6.65 -14.14 1 5 0 62 329.425 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [[(1R)-1-(2-furyl)ethyl]-methyl-amino]methylBLAHone [[(1R)-1-(2-furyl)ethyl]-methyl-…

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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) 2.53 8.94 -47.24 2 5 1 63 330.433 4 ↓
Mid Mid (pH 6-8) 2.53 6.6 -12.19 1 5 0 62 329.425 4 ↓

Analogs

36158866
36158866

Draw Identity 99% 90% 80% 70%

Popular Name: [2-furylmethyl(methyl)amino]methylBLAHone [2-furylmethyl(methyl)amino]meth…

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) 1.97 6.02 -14.58 1 5 0 62 315.398 4 ↓
Mid Mid (pH 6-8) 1.97 8.36 -54.71 2 5 1 63 316.406 4 ↓

Parameters Provided:

ring.id = 160032
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 = 160032 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=160032&filter.purchasability=annotated

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