UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13127553
13127553
13127555
13127555
13127557
13127557

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-5-(3,4-dichlorophenyl)-7-(2-furyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amin (5R,7S)-5-(3,4-dichlorophenyl)-7…

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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) 3.28 10.51 -11.83 3 6 0 82 350.209 2 ↓
Lo Low (pH 4.5-6) 3.28 11.02 -36.54 4 6 1 83 351.217 2 ↓

Analogs

13127555
13127555
13127557
13127557
13127551
13127551

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-5-(3,4-dichlorophenyl)-7-(2-furyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amin (5S,7S)-5-(3,4-dichlorophenyl)-7…

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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) 3.28 10.53 -10.48 3 6 0 82 350.209 2 ↓
Lo Low (pH 4.5-6) 3.28 10.91 -36.56 4 6 1 83 351.217 2 ↓

Analogs

13127557
13127557
13127551
13127551

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-5-(3,4-dichlorophenyl)-7-(2-furyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amin (5R,7R)-5-(3,4-dichlorophenyl)-7…

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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) 3.28 10.53 -10.53 3 6 0 82 350.209 2 ↓
Lo Low (pH 4.5-6) 3.28 11.02 -34.48 4 6 1 83 351.217 2 ↓

Analogs

13127551
13127551

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-(3,4-dichlorophenyl)-7-(2-furyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amin (5S,7R)-5-(3,4-dichlorophenyl)-7…

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) 3.28 10.51 -11.84 3 6 0 82 350.209 2 ↓
Lo Low (pH 4.5-6) 3.28 10.93 -40.3 4 6 1 83 351.217 2 ↓

Parameters Provided:

ring.id = 114760
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 = 114760 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=114760&filter.purchasability=annotated

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