UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-methyl-oxo-BLAHsulfonamide N-(4-bromophenyl)-methyl-oxo-BLA…

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) 3.72 6.96 -12.07 1 5 0 66 421.316 3 ↓
Mid Mid (pH 6-8) 3.72 7.12 -38.13 0 5 -1 69 420.308 3 ↓
Mid Mid (pH 6-8) 3.72 7.11 -40.39 0 5 -1 69 420.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-3-methyl-phenyl)-methyl-oxo-BLAHsulfonamide N-(4-bromo-3-methyl-phenyl)-meth…

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) 4.09 7.66 -11.98 1 5 0 66 435.343 3 ↓
Mid Mid (pH 6-8) 4.09 7.83 -38.23 0 5 -1 69 434.335 3 ↓
Mid Mid (pH 6-8) 4.09 7.69 -41.85 0 5 -1 69 434.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butyl butyl

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) 4.52 9.62 -15.12 1 7 0 93 442.537 8 ↓
Mid Mid (pH 6-8) 4.52 9.66 -42.62 0 7 -1 95 441.529 8 ↓
Mid Mid (pH 6-8) 4.52 9.66 -42.64 0 7 -1 95 441.529 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-methoxy-3-(methyl-oxo-BLAHyl)sulfonylamino-phenyl]acetamide N-[4-methoxy-3-(methyl-oxo-BLAHy…

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) 2.11 4.63 -16.18 2 8 0 105 429.498 5 ↓
Hi High (pH 8-9.5) 2.11 4.72 -47.93 1 8 -1 107 428.49 5 ↓
Hi High (pH 8-9.5) 2.11 4.7 -50.83 1 8 -1 107 428.49 5 ↓

Parameters Provided:

ring.id = 8203
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 = 8203 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8203&filter.purchasability=annotated

Embed Link to Results