UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

54387975
54387975
4263745
4263745
4279368
4279368

Draw Identity 99% 90% 80% 70%

Popular Name: benzylBLAHdione benzylBLAHdione

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) 4.66 8.88 -10.62 0 5 0 60 395.414 2 ↓

Analogs

4148608
4148608

Draw Identity 99% 90% 80% 70%

Popular Name: 2-pyridylmethylBLAHdione 2-pyridylmethylBLAHdione

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) 3.49 7.09 -13.73 0 6 0 73 396.402 2 ↓
Lo Low (pH 4.5-6) 3.49 7.48 -40.94 1 6 1 74 397.41 2 ↓

Analogs

4148609
4148609

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethylBLAHdione 3-pyridylmethylBLAHdione

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) 3.42 7.12 -13.14 0 6 0 73 396.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,2,6,6-tetramethyl-4-piperidyl)BLAHdione (2,2,6,6-tetramethyl-4-piperidyl…

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) 5.06 8.09 -43.62 2 6 1 76 445.539 1 ↓

Analogs

4263376
4263376
4263377
4263377

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-tetrahydrofuran-2-yl]methylBLAHdione [(2S)-tetrahydrofuran-2-yl]methy…

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) 3.64 6.37 -12.65 0 6 0 69 389.407 2 ↓

Analogs

4263376
4263376
4263377
4263377

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-tetrahydrofuran-2-yl]methylBLAHdione [(2R)-tetrahydrofuran-2-yl]methy…

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) 3.64 6.28 -12.45 0 6 0 69 389.407 2 ↓

Parameters Provided:

ring.id = 52643
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 = 52643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52643&filter.purchasability=annotated

Embed Link to Results