UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetami N-[2-(3,4-dimethoxyphenyl)ethyl]…

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) 2.75 8.52 -43.64 2 8 0 98 442.541 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6,6-dimethyl-4-oxo-5,7-dihydrobenzothiazol-2-yl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3- N-(6,6-dimethyl-4-oxo-5,7-dihydr…

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) 3.52 9.7 -52 2 8 0 110 457.581 5 ↓
Hi High (pH 8-9.5) 3.71 8.28 -71.56 1 8 -1 116 456.573 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopropyl-2-[[(5E)-4-cyclopropyl-5-indol-3-ylidene-1H-1,2,4-triazol-3-yl]sulfanyl]propanami (2S)-N-cyclopropyl-2-[[(5E)-4-cy…

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) 2.84 8.44 -18.01 2 6 0 76 367.478 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(5E)-4-phenyl-5-(3,4,5-trimethylpyrrol-2-ylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]thiazol-4-yl 2-[2-[[(5E)-4-phenyl-5-(3,4,5-tr…

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) 4.20 12.22 -55.15 1 7 -1 100 424.531 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[(5E)-4-phenyl-5-(3,4,5-trimethylpyrrol-2-ylidene)-1H-1,2,4-tr 4-[3,5-bis(trifluoromethyl)pheny…

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) 7.92 16.57 -14.03 1 5 0 59 579.595 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(5E)-4-phenyl-5-(3,4,5-trimethylpyrrol-2-ylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]-1,3-b 4-chloro-2-[[(5E)-4-phenyl-5-(3,…

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) 6.67 14 -15.52 1 5 0 59 452.008 3 ↓

Parameters Provided:

ring.id = 4554
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl3 = legacy
iosrct = trackref
iosrcn = bgt

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 = 4554 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4554&filter.purchasability=annotated

Embed Link to Results