UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.22 5.52 -55.71 2 5 1 61 274.344 5 ↓
Hi High (pH 8-9.5) 0.22 4.09 -10.05 1 5 0 56 273.336 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.22 5.53 -57.22 2 5 1 61 274.344 5 ↓
Hi High (pH 8-9.5) 0.22 4.19 -9.94 1 5 0 56 273.336 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]cinnolin-4-one 1-[2-[[(1S)-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) 0.90 6.25 -57.03 2 5 1 61 288.371 5 ↓
Hi High (pH 8-9.5) 0.90 4.98 -11.84 1 5 0 56 287.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]cinnolin-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) 0.90 5.95 -53.93 2 5 1 61 288.371 5 ↓
Hi High (pH 8-9.5) 0.90 4.76 -9.99 1 5 0 56 287.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]cinnolin-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) 0.90 5.98 -55.98 2 5 1 61 288.371 5 ↓
Hi High (pH 8-9.5) 0.90 4.73 -11.18 1 5 0 56 287.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]cinnolin-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) 0.90 6.21 -54.32 2 5 1 61 288.371 5 ↓
Hi High (pH 8-9.5) 0.90 5.32 -9.64 1 5 0 56 287.363 5 ↓

Parameters Provided:

ring.id = 74792
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 = 74792 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=74792&filter.purchasability=annotated

Embed Link to Results