UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35732500
35732500
36810574
36810574
36810573
36810573
36810572
36810572
36810571
36810571

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(1H-pyrazol-4-yl)methanone [(4R,4aR,8aS)-4-methyl-3,4,4a,5,…

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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) 1.86 5.31 -7.85 1 4 0 49 247.342 1 ↓

Analogs

35732500
35732500
36810574
36810574
36810573
36810573
36810572
36810572
36810571
36810571

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(1H-pyrazol-4-yl)methanone [(4S,4aR,8aS)-4-methyl-3,4,4a,5,…

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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) 1.86 5.54 -7.93 1 4 0 49 247.342 1 ↓

Analogs

35732500
35732500
36810574
36810574
36810573
36810573
36810572
36810572
36810571
36810571

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(1H-pyrazol-4-yl)methanone [(4R,4aR,8aR)-4-methyl-3,4,4a,5,…

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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) 1.86 5.6 -6.66 1 4 0 49 247.342 1 ↓

Analogs

35732500
35732500
36810574
36810574
36810573
36810573
36810572
36810572
36810571
36810571

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(1H-pyrazol-4-yl)methanone [(4S,4aR,8aR)-4-methyl-3,4,4a,5,…

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) 1.86 5.44 -9 1 4 0 49 247.342 1 ↓

Analogs

36262432
36262432
36810582
36810582
36810581
36810581
36810580
36810580
36810579
36810579

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)m [(4S,4aR,8aS)-4-methyl-3,4,4a,5,…

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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) 2.31 6.95 -8.2 1 4 0 49 275.396 1 ↓

Analogs

36262432
36262432
36810582
36810582
36810581
36810581
36810580
36810580
36810579
36810579

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)m [(4R,4aR,8aS)-4-methyl-3,4,4a,5,…

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) 2.31 6.72 -8.17 1 4 0 49 275.396 1 ↓

Analogs

36262432
36262432
36810582
36810582
36810581
36810581
36810580
36810580
36810579
36810579

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)m [(4S,4aS,8aS)-4-methyl-3,4,4a,5,…

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) 2.31 6.8 -7.02 1 4 0 49 275.396 1 ↓

Analogs

36262432
36262432
36810582
36810582
36810581
36810581
36810580
36810580
36810579
36810579

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)m [(4R,4aS,8aS)-4-methyl-3,4,4a,5,…

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) 2.31 6.67 -7.01 1 4 0 49 275.396 1 ↓

Parameters Provided:

ring.id = 553413
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 = 553413 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=553413&filter.purchasability=annotated

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