UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,3,4-tetrahydroquinolin-3-amine (3R)-N-ethyl-N-[[(2S)-tetrahydro…

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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) 2.56 4.76 -4.29 1 3 0 24 260.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,2,3,4-tetrahydroquinolin-3-amine (3R)-N-ethyl-N-[[(2R)-tetrahydro…

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) 2.56 4.79 -3.68 1 3 0 24 260.381 4 ↓

Analogs

45372456
45372456
45372460
45372460
53344650
53344650
53344651
53344651
19267013
19267013

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,3,4-tetrahydroquinolin-3-amine (3R)-N-methyl-N-[[(2S)-tetrahydr…

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) 2.18 4.13 -4.38 1 3 0 24 246.354 3 ↓

Analogs

45372456
45372456
45372460
45372460
53344650
53344650
53344651
53344651
19267013
19267013

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,2,3,4-tetrahydroquinolin-3-amine (3R)-N-methyl-N-[[(2R)-tetrahydr…

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) 2.18 3.97 -4.63 1 3 0 24 246.354 3 ↓

Parameters Provided:

ring.id = 542404
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 = 542404 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=542404&filter.purchasability=annotated

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