UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-cyclopropyl-1-[6-[2-(N-ethyl-3-methyl-anilino)-2-oxo-ethyl]-7-oxo-thiazolo[4,5-d]pyrimidin-2-yl]pi N-cyclopropyl-1-[6-[2-(N-ethyl-3…

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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) 2.60 12.72 -29.82 1 9 0 100 494.621 7 ↓

Analogs

35461320
35461320

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Popular Name: N-cyclopropyl-1-[6-[2-(N-ethylanilino)-2-oxo-ethyl]-7-oxo-thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4 N-cyclopropyl-1-[6-[2-(N-ethylan…

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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) 2.17 12.06 -29.79 1 9 0 100 480.594 7 ↓

Analogs

35461330
35461330

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Popular Name: N-cyclopropyl-1-[6-[2-(2-ethylanilino)-2-oxo-ethyl]-7-oxo-thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4 N-cyclopropyl-1-[6-[2-(2-ethylan…

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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) 2.42 11.22 -30.57 2 9 0 109 480.594 7 ↓

Analogs

35461320
35461320

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Popular Name: N-cyclopropyl-1-[6-[2-(N-methylanilino)-2-oxo-ethyl]-7-oxo-thiazolo[4,5-d]pyrimidin-2-yl]piperidine- N-cyclopropyl-1-[6-[2-(N-methyla…

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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) 1.80 11.22 -31.51 1 9 0 100 466.567 6 ↓

Analogs

35461337
35461337

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Popular Name: 1-[6-[2-(4-acetylanilino)-2-oxo-ethyl]-7-oxo-thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropyl-piperidine 1-[6-[2-(4-acetylanilino)-2-oxo-…

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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) 1.45 9.96 -33.75 2 10 0 126 494.577 7 ↓

Analogs

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Popular Name: 1-[6-[2-(3-cyanoanilino)-2-oxo-ethyl]-7-oxo-thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropyl-piperidine- 1-[6-[2-(3-cyanoanilino)-2-oxo-e…

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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) 1.28 9.93 -34.96 2 10 0 133 477.55 6 ↓

Parameters Provided:

ring.id = 503616
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 = 503616 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=503616&filter.purchasability=annotated

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