UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(5-chloro-2-methyl-phenyl)carbamoylmethylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2- N-[[5-[(5-chloro-2-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) 2.57 -1.01 -16.13 2 8 0 102 433.921 8 ↓

Analogs

39757899
39757899

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(3-chloro-4-methyl-phenyl)carbamoylmethylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2- N-[[5-[(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) 2.57 -1.22 -16.63 2 8 0 102 433.921 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-chloro-2-methyl-phenyl)carbamoylmethylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2- N-[[5-[(4-chloro-2-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) 2.57 -0.99 -14.94 2 8 0 102 433.921 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(3-chloro-2-methyl-phenyl)carbamoylmethylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2- N-[[5-[(3-chloro-2-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) 2.54 -0.99 -14.46 2 8 0 102 433.921 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-ethyl-5-[2-(2-methyl-5-nitro-anilino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]fur N-[(1R)-1-[4-ethyl-5-[2-(2-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) 2.41 9.13 -21.59 2 11 0 148 458.5 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitro-anilino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]fur N-[(1S)-1-[4-ethyl-5-[2-(2-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) 2.41 9.15 -21.69 2 11 0 148 458.5 9 ↓

Parameters Provided:

ring.id = 4578
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 = 4578 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4578&filter.purchasability=annotated

Embed Link to Results