UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-(3,5-dichloro-1-hydroxy-4-pyridylidene)-1,2,4-oxadiazol-5-yl]-3-nitro-1,2-benzoquinone 5-[3-(3,5-dichloro-1-hydroxy-4-p…

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) 2.30 6.77 -62.83 1 10 -1 150 384.111 2 ↓
Lo Low (pH 4.5-6) 2.30 5.79 -18.69 2 10 0 147 385.119 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3Z)-3-(2-chloro-1-hydroxy-4-pyridylidene)-1,2,4-oxadiazol-5-yl]-3-nitro-1,2-benzoquinone 5-[(3Z)-3-(2-chloro-1-hydroxy-4-…

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) 1.89 5.47 -78.03 1 10 -1 150 349.666 2 ↓
Lo Low (pH 4.5-6) 1.89 4.67 -101.39 2 10 0 147 350.674 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3E)-3-(1-hydroxy-2-morpholino-4-pyridylidene)-1,2,4-oxadiazol-5-yl]-3-nitro-1,2-benzoquinone 5-[(3E)-3-(1-hydroxy-2-morpholin…

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) 1.16 5.03 -119.08 2 12 0 159 401.335 3 ↓
Mid Mid (pH 6-8) 1.16 6.01 -81.51 1 12 -1 162 400.327 3 ↓

Analogs

42164126
42164126
42164127
42164127
42164128
42164128
42164129
42164129
42164140
42164140

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-4-[5-[(3R)-3-piperidyl]-1,2,4-oxadiazol-3-yl]phenol 2-methoxy-4-[5-[(3R)-3-piperidyl…

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) 1.19 1.69 -50.55 3 6 1 85 276.316 3 ↓
Mid Mid (pH 6-8) 0.48 2.08 -35.41 2 6 0 80 275.308 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-4-[5-[(3S)-3-piperidyl]-1,2,4-oxadiazol-3-yl]phenol 2-methoxy-4-[5-[(3S)-3-piperidyl…

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) 1.19 1.69 -50.36 3 6 1 85 276.316 3 ↓
Mid Mid (pH 6-8) 0.48 2.07 -36.59 2 6 0 80 275.308 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-(5-amino-3-methyl-2-thienyl)-1,2,4-oxadiazol-3-yl]phenol 4-[5-(5-amino-3-methyl-2-thienyl…

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) 2.66 1.84 -9.03 2 5 0 83 273.317 2 ↓
Mid Mid (pH 6-8) 3.01 1.5 -11.55 3 5 0 85 273.317 2 ↓
Mid Mid (pH 6-8) 2.66 1.84 -9.84 2 5 0 83 273.317 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-(2-amino-3-thienyl)-1,2,4-oxadiazol-3-yl]-2-methoxy-phenol 4-[5-(2-amino-3-thienyl)-1,2,4-o…

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) 1.54 2.66 -35.89 3 6 0 94 289.316 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-(2-amino-3-thienyl)-1,2,4-oxadiazol-3-yl]phenol 4-[5-(2-amino-3-thienyl)-1,2,4-o…

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) 2.25 2.55 -32.74 3 5 0 85 259.29 1 ↓
Lo Low (pH 4.5-6) 2.25 3.29 -69.27 4 5 1 86 260.298 1 ↓

Parameters Provided:

ring.id = 14581
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 = 14581 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14581&filter.purchasability=annotated

Embed Link to Results