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Analogs

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Popular Name: (3R)-N,N-dimethyl-1-[(3R)-1,2,3,4-tetrahydroquinolin-3-yl]pyrrolidin-3-amine (3R)-N,N-dimethyl-1-[(3R)-1,2,3,…

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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) 1.95 5.35 -36.25 2 3 1 20 246.378 2 ↓
Hi High (pH 8-9.5) 1.95 2.93 -3.05 1 3 0 19 245.37 2 ↓
Lo Low (pH 4.5-6) 1.95 7.67 -110.39 3 3 2 21 247.386 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.95 5.33 -36.19 2 3 1 20 246.378 2 ↓
Hi High (pH 8-9.5) 1.95 2.95 -3.08 1 3 0 19 245.37 2 ↓
Lo Low (pH 4.5-6) 1.95 5.82 -85.87 3 3 2 24 247.386 2 ↓

Analogs

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Popular Name: (3R)-N,N-diethyl-1-[(3R)-1,2,3,4-tetrahydroquinolin-3-yl]pyrrolidin-3-amine (3R)-N,N-diethyl-1-[(3R)-1,2,3,4…

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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) 2.71 6.39 -34.49 2 3 1 20 274.432 4 ↓
Hi High (pH 8-9.5) 2.71 4.26 -2.29 1 3 0 19 273.424 4 ↓
Lo Low (pH 4.5-6) 2.71 8.8 -112.38 3 3 2 21 275.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.71 6.39 -35.02 2 3 1 20 274.432 4 ↓
Hi High (pH 8-9.5) 2.71 4.21 -2.54 1 3 0 19 273.424 4 ↓
Lo Low (pH 4.5-6) 2.71 6.83 -91.36 3 3 2 24 275.44 4 ↓

Parameters Provided:

ring.id = 322160
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 = 322160 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=322160&filter.purchasability=annotated

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