UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]quinolin-4-one 1-[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) 0.43 7.06 -66.93 2 4 1 48 273.356 5 ↓
Hi High (pH 8-9.5) 0.43 5.64 -15.01 1 4 0 43 272.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(2R)-tetrahydrofuran-2-yl]methylamino]ethyl]quinolin-4-one 1-[2-[[(2R)-tetrahydrofuran-2-yl…

Find On: PubMed — Wikipedia — Google

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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) 0.43 7.07 -67.21 2 4 1 48 273.356 5 ↓
Hi High (pH 8-9.5) 0.43 5.74 -14.03 1 4 0 43 272.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]quinolin-4-one 1-[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) 1.11 7.8 -67.07 2 4 1 48 287.383 5 ↓
Hi High (pH 8-9.5) 1.11 6.53 -15.24 1 4 0 43 286.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]quinolin-4-one 1-[2-[[(1R)-1-[(2S)-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) 1.11 7.51 -65.27 2 4 1 48 287.383 5 ↓
Hi High (pH 8-9.5) 1.11 6.31 -13.91 1 4 0 43 286.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]quinolin-4-one 1-[2-[[(1S)-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) 1.11 7.54 -65.84 2 4 1 48 287.383 5 ↓
Hi High (pH 8-9.5) 1.11 6.29 -14.6 1 4 0 43 286.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]quinolin-4-one 1-[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) 1.11 7.76 -66.04 2 4 1 48 287.383 5 ↓
Hi High (pH 8-9.5) 1.11 6.87 -14.15 1 4 0 43 286.375 5 ↓

Parameters Provided:

ring.id = 77112
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 = 77112 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=77112&filter.purchasability=annotated

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