UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(4-methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]propanamid 3-[3-(4-methoxyphenyl)-5-thioxo-…

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) 1.82 -6.57 -21.11 2 8 0 106 460.581 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(4-methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]propanamid 3-[3-(4-methoxyphenyl)-5-thioxo-…

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) 1.82 -6.57 -22.16 2 8 0 106 460.581 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanamide N-[(1S)-1-(2-methoxyphenyl)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) 2.96 9.12 -15.78 2 7 0 81 412.515 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanamide N-[(1R)-1-(2-methoxyphenyl)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) 2.96 9.09 -15.65 2 7 0 81 412.515 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-methoxyphenyl)ethyl]-3-[3-(p-tolyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanamide N-[(1R)-1-(2-methoxyphenyl)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) 3.35 10.46 -14.79 2 6 0 72 396.516 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-[3-(p-tolyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanamide N-[(1S)-1-(2-methoxyphenyl)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) 3.35 10.49 -14.91 2 6 0 72 396.516 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(4-methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]pr 3-[3-(4-methoxyphenyl)-5-thioxo-…

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) 3.07 12 -13.91 1 6 0 63 428.583 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(4-ethoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]pro 3-[3-(4-ethoxyphenyl)-5-thioxo-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) 3.45 12.93 -13.61 1 6 0 63 442.61 9 ↓

Analogs

31075890
31075890

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyl]-N-methyl-3-[3-(p-tolyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanamide N-[(2-methoxyphenyl)methyl]-N-me…

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) 3.04 11.84 -13.11 1 6 0 63 396.516 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dichlorophenyl)methyl]-3-[3-(p-tolyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanamide N-[(2,4-dichlorophenyl)methyl]-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) 4.07 11.19 -13.18 2 5 0 63 421.353 6 ↓

Analogs

31766168
31766168
31932084
31932084
31955502
31955502

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-3-[3-(4-ethoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]-N-propyl-propanamide N-benzyl-3-[3-(4-ethoxyphenyl)-5…

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) 3.89 13.63 -14.81 1 6 0 63 424.57 10 ↓
Mid Mid (pH 6-8) 4.62 13.47 -49.5 0 6 -1 60 423.562 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-propyl-3-[3-(p-tolyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanamide N-benzyl-N-propyl-3-[3-(p-tolyl)…

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) 3.91 14.03 -14.24 1 5 0 54 394.544 8 ↓
Mid Mid (pH 6-8) 4.64 13.87 -50.56 0 5 -1 51 393.536 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-3-[3-(m-tolyl)-5-thioxo-1H-1,2,4-triazol-4-yl]-N-propyl-propanamide N-benzyl-3-[3-(m-tolyl)-5-thioxo…

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) 3.89 14.04 -13.22 1 5 0 54 394.544 8 ↓
Mid Mid (pH 6-8) 4.61 13.89 -49.94 0 5 -1 51 393.536 8 ↓

Analogs

14246173
14246173

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-bromophenyl)ethyl]-3-[3-(4-methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanamide N-[(1S)-1-(2-bromophenyl)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) 3.71 10.25 -14.2 2 6 0 72 461.385 7 ↓

Analogs

14246172
14246172

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-bromophenyl)ethyl]-3-[3-(4-methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanamide N-[(1R)-1-(2-bromophenyl)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) 3.71 10.2 -14.26 2 6 0 72 461.385 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanamide N-[(3,4-dimethoxyphenyl)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) 2.04 8.06 -16.88 2 8 0 90 428.514 9 ↓

Parameters Provided:

ring.id = 10428
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 = 10428 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10428&filter.purchasability=annotated

Embed Link to Results