UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-butoxy-3-ethoxy-phenyl)-N-(4,5-dihydrothiazol-2-yl)prop-2-enamide (E)-3-(4-butoxy-3-ethoxy-phenyl)…

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) 3.53 8.12 -14.7 1 5 0 60 348.468 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K72803475-001-01-9 BRD-K72803475-001-01-9

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) 2.17 5.88 -12.25 1 4 0 45 275.377 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(5-bromo-2-fluoro-phenyl)-N-(4,5-dihydrothiazol-2-yl)prop-2-enamide (E)-3-(5-bromo-2-fluoro-phenyl)-…

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) 2.79 6.15 -11.99 1 3 0 41 329.194 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3-chloro-4-methyl-phenyl)-N-(4,5-dihydrothiazol-2-yl)prop-2-enamide (E)-3-(3-chloro-4-methyl-phenyl)…

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) 3.12 6.59 -10.8 1 3 0 41 280.78 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-(4,5-dihydrothiazol-2-yl)-3-(4-fluorophenyl)but-2-enamide (Z)-N-(4,5-dihydrothiazol-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) 2.11 6.25 -11.85 1 3 0 41 264.325 3 ↓
Hi High (pH 8-9.5) 2.30 4.69 -41.15 0 3 -1 48 263.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(4,5-dihydrothiazol-2-yl)-3-(4-fluoro-2-nitro-phenyl)prop-2-enamide (E)-N-(4,5-dihydrothiazol-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) 1.94 6.17 -20.08 1 6 0 87 295.295 4 ↓
Hi High (pH 8-9.5) 2.12 4.36 -50.21 0 6 -1 94 294.287 4 ↓

Parameters Provided:

ring.id = 350360
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 = 350360 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=350360&filter.purchasability=annotated

Embed Link to Results