UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)thiazole 4-ethyl-2-(2,3,4,5-tetrahydro-1,…

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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) 2.96 7.63 -46.49 2 3 1 33 260.386 2 ↓
Hi High (pH 8-9.5) 2.96 6.37 -7.5 1 3 0 28 259.378 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)thiazole 2-(2,3,4,5-tetrahydro-1,4-benzod…

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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) 2.16 6.31 -42.73 2 3 1 33 232.332 1 ↓
Hi High (pH 8-9.5) 2.16 5.05 -6.26 1 3 0 28 231.324 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)thiazole 4-methyl-2-(2,3,4,5-tetrahydro-1…

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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) 2.38 6.89 -46.78 2 3 1 33 246.359 1 ↓
Hi High (pH 8-9.5) 2.38 5.63 -7.66 1 3 0 28 245.351 1 ↓

Parameters Provided:

ring.id = 280808
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 = 280808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=280808&filter.purchasability=annotated

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