UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[N-(2,6-dichloro-4-nitro-phenyl)-C-methyl-carbonimidoyl]-4-hydroxy-1-methyl-quinolin-2-one 3-[N-(2,6-dichloro-4-nitro-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) 3.92 8.97 -39.33 0 7 -1 103 405.217 3 ↓
Mid Mid (pH 6-8) 3.77 8.3 -107.62 0 7 -2 105 404.209 4 ↓
Lo Low (pH 4.5-6) 3.40 9.36 -16.91 1 7 0 97 406.225 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[N-(2,5-dichlorophenyl)-C-methyl-carbonimidoyl]-4-hydroxy-1-methyl-quinolin-2-one 3-[N-(2,5-dichlorophenyl)-C-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) 4.04 8.78 -44.76 0 4 -1 57 360.22 2 ↓
Mid Mid (pH 6-8) 3.88 7.76 -125.96 0 4 -2 59 359.212 3 ↓
Lo Low (pH 4.5-6) 3.52 9.57 -8.65 1 4 0 51 361.228 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-1-methyl-3-[C-methyl-N-(3-nitrophenyl)carbonimidoyl]quinolin-2-one 4-hydroxy-1-methyl-3-[C-methyl-N…

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) 2.69 7.58 -50.15 0 7 -1 103 336.327 3 ↓
Mid Mid (pH 6-8) 2.53 7.84 -121.04 0 7 -2 105 335.319 4 ↓
Lo Low (pH 4.5-6) 2.17 7.94 -25.43 1 7 0 97 337.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[N-(2-aminophenyl)-C-methyl-carbonimidoyl]-4-hydroxy-1-methyl-quinolin-2-one 3-[N-(2-aminophenyl)-C-methyl-ca…

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) 2.19 4.9 -46.42 2 5 -1 83 306.345 2 ↓
Lo Low (pH 4.5-6) 1.67 6.71 -9.27 3 5 0 77 307.353 2 ↓

Parameters Provided:

ring.id = 134947
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 = 134947 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=134947&filter.purchasability=annotated

Embed Link to Results