UCSF
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Analogs

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Popular Name: 7-benzyl-8-methyl-1-phenyl-3-(2-pyridylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7-benzyl-8-methyl-1-phenyl-3-(2-…

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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) 4.07 16.24 -46.51 1 6 1 55 424.528 5 ↓
Mid Mid (pH 6-8) 4.07 14.75 -38.99 1 6 1 56 424.528 5 ↓
Mid Mid (pH 6-8) 4.07 14.11 -14.24 0 6 0 54 423.52 5 ↓

Analogs

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Popular Name: 7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(2-pyridylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6- 7-benzyl-1-(4-fluorophenyl)-8-me…

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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) 4.23 14.17 -14.16 0 6 0 54 441.51 5 ↓
Mid Mid (pH 6-8) 4.23 16.31 -50.48 1 6 1 55 442.518 5 ↓

Parameters Provided:

ring.id = 61463
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl3 = legacy
iosrcn = bgt
VisitorId = 28abaebb-59e0-40c1-8d7b-ac4f8ea6df8f
iosrct = trackref

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 = 61463 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=61463&filter.purchasability=annotated

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