UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20613921
20613921
39239688
39239688
39239690
39239690

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Popular Name: 2-[(3R)-1-[(2-chlorophenyl)methyl]-3-piperidyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(3R)-1-[(2-chlorophenyl)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) 3.71 10.88 -8.66 0 5 0 46 377.879 3 ↓

Analogs

39239688
39239688
39239690
39239690
20613920
20613920

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Popular Name: 2-[(3S)-1-[(2-chlorophenyl)methyl]-3-piperidyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(3S)-1-[(2-chlorophenyl)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) 3.71 11.53 -9.27 0 5 0 46 377.879 3 ↓

Analogs

20613946
20613946
39239688
39239688
39239690
39239690

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1-[(3-chlorophenyl)methyl]-3-piperidyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(3R)-1-[(3-chlorophenyl)methy…

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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) 3.73 11.21 -10.13 0 5 0 46 377.879 3 ↓

Analogs

39239688
39239688
39239690
39239690
20613945
20613945

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-[(3-chlorophenyl)methyl]-3-piperidyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(3S)-1-[(3-chlorophenyl)methy…

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) 3.73 11.58 -8.69 0 5 0 46 377.879 3 ↓

Parameters Provided:

ring.id = 73469
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 = 73469 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=73469&filter.purchasability=annotated

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