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Analogs

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Popular Name: (3aR,4S)-N-isopropyl-4-(4-pyridyl)-3a,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide (3aR,4S)-N-isopropyl-4-(4-pyridy…

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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) 1.61 6 -46.99 3 6 1 75 286.359 2 ↓
Mid Mid (pH 6-8) 1.61 5.55 -14.62 2 6 0 74 285.351 2 ↓
Lo Low (pH 4.5-6) 1.61 6.47 -100.02 4 6 2 76 287.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4R)-N-isopropyl-4-(4-pyridyl)-3a,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide (3aR,4R)-N-isopropyl-4-(4-pyridy…

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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) 1.61 6 -46.4 3 6 1 75 286.359 2 ↓
Mid Mid (pH 6-8) 1.61 5.55 -14.77 2 6 0 74 285.351 2 ↓
Lo Low (pH 4.5-6) 1.61 6.47 -100.31 4 6 2 76 287.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4S)-N-methyl-4-(4-pyridyl)-3a,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide (3aR,4S)-N-methyl-4-(4-pyridyl)-…

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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) 0.94 4.35 -47.57 3 6 1 75 258.305 1 ↓
Mid Mid (pH 6-8) 0.94 3.89 -15.17 2 6 0 74 257.297 1 ↓
Lo Low (pH 4.5-6) 0.94 4.81 -100.21 4 6 2 76 259.313 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4R)-N-methyl-4-(4-pyridyl)-3a,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide (3aR,4R)-N-methyl-4-(4-pyridyl)-…

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) 0.94 4.35 -47.12 3 6 1 75 258.305 1 ↓
Mid Mid (pH 6-8) 0.94 3.89 -15.29 2 6 0 74 257.297 1 ↓
Lo Low (pH 4.5-6) 0.94 4.81 -100.44 4 6 2 76 259.313 1 ↓

Parameters Provided:

ring.id = 380319
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 = 380319 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=380319&filter.purchasability=annotated

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