UCSF
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Analogs

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Popular Name: 3-[2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]thieno[3,2-d]pyrimidin-4-one 3-[2-[[(2S)-tetrahydrofuran-2-yl…

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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 5.64 -49.99 2 5 1 61 280.373 5 ↓
Hi High (pH 8-9.5) 0.62 4.21 -13.28 1 5 0 56 279.365 5 ↓

Analogs

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Popular Name: 3-[2-[[(2R)-tetrahydrofuran-2-yl]methylamino]ethyl]thieno[3,2-d]pyrimidin-4-one 3-[2-[[(2R)-tetrahydrofuran-2-yl…

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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 5.65 -52.42 2 5 1 61 280.373 5 ↓
Hi High (pH 8-9.5) 0.62 4.31 -14.04 1 5 0 56 279.365 5 ↓

Analogs

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Popular Name: 3-[2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]thieno[3,2-d]pyrimidin-4-one 3-[2-[[(1S)-1-[(2S)-tetrahydrofu…

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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) 1.30 6.36 -48.81 2 5 1 61 294.4 5 ↓
Hi High (pH 8-9.5) 1.30 5.1 -12.58 1 5 0 56 293.392 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]thieno[3,2-d]pyrimidin-4-one 3-[2-[[(1R)-1-[(2S)-tetrahydrofu…

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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) 1.30 6.07 -50.95 2 5 1 61 294.4 5 ↓
Hi High (pH 8-9.5) 1.30 4.88 -13.35 1 5 0 56 293.392 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]thieno[3,2-d]pyrimidin-4-one 3-[2-[[(1S)-1-[(2R)-tetrahydrofu…

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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) 1.30 6.1 -48.29 2 5 1 61 294.4 5 ↓
Hi High (pH 8-9.5) 1.30 4.86 -12.94 1 5 0 56 293.392 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]thieno[3,2-d]pyrimidin-4-one 3-[2-[[(1R)-1-[(2R)-tetrahydrofu…

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) 1.30 6.33 -51.64 2 5 1 61 294.4 5 ↓
Hi High (pH 8-9.5) 1.30 5.45 -13.58 1 5 0 56 293.392 5 ↓

Parameters Provided:

ring.id = 74069
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 = 74069 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74069&filter.purchasability=annotated

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