UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine 4-{7H-pyrrolo[2,3-d]pyrimidin-4-…

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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) 0.62 4.52 -8.62 1 5 0 54 204.233 1 ↓
Lo Low (pH 4.5-6) 0.62 4.99 -32.81 2 5 1 55 205.241 1 ↓

Analogs

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Popular Name: N,N-dimethyl-1-[(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine N,N-dimethyl-1-[(2R)-4-(7H-pyrro…

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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) 0.64 6.68 -37.95 2 6 1 58 262.337 3 ↓
Hi High (pH 8-9.5) 0.64 4.13 -8.97 1 6 0 57 261.329 3 ↓
Lo Low (pH 4.5-6) 0.64 7.14 -77.37 3 6 2 60 263.345 3 ↓

Analogs

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Popular Name: N,N-dimethyl-1-[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine N,N-dimethyl-1-[(2S)-4-(7H-pyrro…

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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) 0.64 6.7 -38.03 2 6 1 58 262.337 3 ↓
Hi High (pH 8-9.5) 0.64 4.17 -9.01 1 6 0 57 261.329 3 ↓
Lo Low (pH 4.5-6) 0.64 7.17 -77.23 3 6 2 60 263.345 3 ↓

Parameters Provided:

ring.id = 286856
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 = 286856 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=286856&filter.purchasability=annotated

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