UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[5-(5-methyl-2-thienyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (2R)-1-[5-(5-methyl-2-thienyl)-1…

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) 1.11 2.14 -40.06 3 4 1 67 224.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[5-(5-methyl-2-thienyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (2S)-1-[5-(5-methyl-2-thienyl)-1…

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) 1.11 2.02 -38.52 3 4 1 67 224.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[5-(3-methyl-2-thienyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (2R)-1-[5-(3-methyl-2-thienyl)-1…

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) 1.26 1.93 -40.03 3 4 1 67 224.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[5-(3-methyl-2-thienyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (2S)-1-[5-(3-methyl-2-thienyl)-1…

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) 1.26 1.81 -38.62 3 4 1 67 224.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[5-(5-ethyl-2-thienyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (2R)-1-[5-(5-ethyl-2-thienyl)-1,…

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) 1.68 2.92 -39.82 3 4 1 67 238.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[5-(5-ethyl-2-thienyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (2S)-1-[5-(5-ethyl-2-thienyl)-1,…

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) 1.68 2.8 -38.3 3 4 1 67 238.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl]ethane-1,2-diamine N-methyl-N-[[5-(2-thienyl)-1,2,4…

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) 0.11 -0.56 -48.93 3 5 1 70 239.324 5 ↓
Lo Low (pH 4.5-6) 0.11 1.74 -118.68 4 5 2 71 240.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic 2-[[5-(2-thienyl)-1,2,4-oxadiazo…

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) 1.24 4.49 -48.51 0 5 -1 79 255.3 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic 3-[[5-(2-thienyl)-1,2,4-oxadiazo…

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) 1.51 5.29 -46.03 0 5 -1 79 269.327 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-formamido-3-[[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic (2R)-2-formamido-3-[[5-(2-thieny…

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) -1.06 3.28 -54.58 1 7 -1 108 312.352 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-formamido-3-[[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic (2S)-2-formamido-3-[[5-(2-thieny…

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) -1.06 3.26 -53.76 1 7 -1 108 312.352 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 0.72 2.42 -10.1 2 6 0 91 299.377 7 ↓
Lo Low (pH 4.5-6) 0.72 2.76 -45.45 3 6 1 93 300.385 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 0.72 2.47 -10.36 2 6 0 91 299.377 7 ↓
Lo Low (pH 4.5-6) 0.72 2.77 -44.55 3 6 1 93 300.385 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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) 1.10 3.34 -9.8 2 6 0 91 313.404 8 ↓
Mid Mid (pH 6-8) 1.10 3.69 -45.13 3 6 1 93 314.412 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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) 1.10 3.4 -10.01 2 6 0 91 313.404 8 ↓
Mid Mid (pH 6-8) 1.10 3.69 -44.26 3 6 1 93 314.412 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N'-dimethyl-N'-[[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl]ethane-1,2-diamine N,N'-dimethyl-N'-[[5-(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) 1.09 1.31 -44.17 2 5 1 59 253.351 6 ↓
Hi High (pH 8-9.5) 1.09 -0.14 -6.88 1 5 0 54 252.343 6 ↓
Lo Low (pH 4.5-6) 1.09 3.61 -114.29 3 5 2 60 254.359 6 ↓

Analogs

49463150
49463150
49463153
49463153
49465449
49465449
49465452
49465452
49465486
49465486

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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) 1.26 4.3 -46.28 2 6 1 82 282.345 8 ↓
Hi High (pH 8-9.5) 1.26 2.96 -9.48 1 6 0 77 281.337 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.76 6.54 -53.64 1 6 0 83 309.391 8 ↓
Hi High (pH 8-9.5) 1.76 4.71 -49.8 0 6 -1 82 308.383 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.01 7.28 -41.98 1 6 0 83 309.391 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.84 6.34 -36.47 1 6 0 83 295.364 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.84 6.44 -33.39 1 6 0 83 295.364 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]thiophen-3-amine 2-[3-(2-methoxyethyl)-1,2,4-oxad…

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) 1.07 0.27 -8.17 2 5 0 74 225.273 4 ↓
Mid Mid (pH 6-8) 1.07 0.11 -41.99 3 5 1 76 226.281 4 ↓

Parameters Provided:

ring.id = 26631
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 = 26631 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26631&filter.purchasability=annotated

Embed Link to Results