UCSF
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Analogs

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Popular Name: 3-[2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]-1,2,3-benzotriazin-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) 0.72 3.78 -40.3 2 6 1 74 275.332 5 ↓
Hi High (pH 8-9.5) 0.72 2.35 -11.06 1 6 0 69 274.324 5 ↓

Analogs

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Popular Name: 3-[2-[[(2R)-tetrahydrofuran-2-yl]methylamino]ethyl]-1,2,3-benzotriazin-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) 0.72 3.79 -39.51 2 6 1 74 275.332 5 ↓
Hi High (pH 8-9.5) 0.72 2.45 -9.43 1 6 0 69 274.324 5 ↓

Analogs

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Popular Name: 3-[2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]-1,2,3-benzotriazin-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) 1.40 4.51 -38.41 2 6 1 74 289.359 5 ↓
Hi High (pH 8-9.5) 1.40 3.24 -8.99 1 6 0 69 288.351 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]-1,2,3-benzotriazin-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) 1.40 4.21 -38.84 2 6 1 74 289.359 5 ↓
Hi High (pH 8-9.5) 1.40 3.02 -9.04 1 6 0 69 288.351 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]-1,2,3-benzotriazin-4-one 3-[2-[[(1S)-1-[(2R)-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) 1.40 4.24 -38.04 2 6 1 74 289.359 5 ↓
Hi High (pH 8-9.5) 1.40 3 -9.34 1 6 0 69 288.351 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]-1,2,3-benzotriazin-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) 1.40 4.47 -39.11 2 6 1 74 289.359 5 ↓
Hi High (pH 8-9.5) 1.40 3.58 -8.54 1 6 0 69 288.351 5 ↓

Parameters Provided:

ring.id = 74613
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 = 74613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74613&filter.purchasability=annotated

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