UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3-chlorophenyl)methyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N'-[(3-chlorophenyl)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) 2.14 8.77 -14.99 2 7 0 92 357.801 5 ↓
Hi High (pH 8-9.5) 2.15 8.33 -60.6 1 7 -1 95 356.793 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N-[(2-chlorophenyl)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) 2.12 8.68 -15.37 2 7 0 92 357.801 5 ↓
Hi High (pH 8-9.5) 2.13 8.24 -61.96 1 7 -1 95 356.793 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N-[(4-methoxyphenyl)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) 1.54 7.56 -16.01 2 8 0 101 353.382 6 ↓
Hi High (pH 8-9.5) 1.55 7.13 -61.62 1 8 -1 104 352.374 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(p-tolylmethyl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N-(p-tolylmethyl)-N'-([1,2,4]tri…

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) 1.94 8.94 -14.73 2 7 0 92 337.383 5 ↓
Hi High (pH 8-9.5) 1.94 8.5 -60.84 1 7 -1 95 336.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methoxyphenyl)methyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N-[(3-methoxyphenyl)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) 1.52 7.56 -16.19 2 8 0 101 353.382 6 ↓
Hi High (pH 8-9.5) 1.53 7.12 -62.31 1 8 -1 104 352.374 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(4-fluorophenyl)methyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N'-[(4-fluorophenyl)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) 1.65 8.33 -15.26 2 7 0 92 341.346 5 ↓
Hi High (pH 8-9.5) 1.66 7.89 -60.34 1 7 -1 95 340.338 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(2,4-difluorophenyl)methyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N'-[(2,4-difluorophenyl)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) 1.74 8.35 -15.86 2 7 0 92 359.336 5 ↓
Hi High (pH 8-9.5) 1.75 7.91 -61.35 1 7 -1 95 358.328 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3,5-difluorophenyl)methyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N'-[(3,5-difluorophenyl)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) 1.74 8.4 -14.88 2 7 0 92 359.336 5 ↓
Hi High (pH 8-9.5) 1.75 7.96 -59.86 1 7 -1 95 358.328 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N-[(2-fluorophenyl)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) 1.60 8.28 -16.2 2 7 0 92 341.346 5 ↓
Hi High (pH 8-9.5) 1.61 7.84 -62.76 1 7 -1 95 340.338 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-ethoxyphenyl)methyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N-[(2-ethoxyphenyl)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) 1.87 8.53 -16.27 2 8 0 101 367.409 7 ↓
Hi High (pH 8-9.5) 1.88 8.09 -63.05 1 8 -1 104 366.401 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-dimethylaminophenyl)methyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N-[(4-dimethylaminophenyl)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) 1.59 8.67 -15.65 2 8 0 95 366.425 6 ↓
Hi High (pH 8-9.5) 1.60 8.25 -61.97 1 8 -1 98 365.417 7 ↓
Lo Low (pH 4.5-6) 1.59 9.44 -30.52 3 8 0 96 367.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(o-tolylmethyl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N-(o-tolylmethyl)-N'-([1,2,4]tri…

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 9.06 -14.62 2 7 0 92 337.383 5 ↓
Hi High (pH 8-9.5) 1.90 8.61 -60.64 1 7 -1 95 336.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethylphenyl)methyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N-[(4-ethylphenyl)methyl]-N'-([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) 2.40 9.71 -14.61 2 7 0 92 351.41 6 ↓
Hi High (pH 8-9.5) 2.41 9.27 -60.59 1 7 -1 95 350.402 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(5-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-(p-tolylmethyl)butanediamide N'-(5-methoxy-[1,2,4]triazolo[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) 2.12 8.02 -16.82 2 8 0 101 367.409 6 ↓
Hi High (pH 8-9.5) 2.12 7.46 -64.13 1 8 -1 104 366.401 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-benzyl-N-(5-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N'-benzyl-N-(5-ethoxy-[1,2,4]tri…

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 8.27 -16.67 2 8 0 101 367.409 7 ↓
Hi High (pH 8-9.5) 2.05 7.72 -64.01 1 8 -1 104 366.401 8 ↓

Parameters Provided:

ring.id = 386362
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 = 386362 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=386362&filter.purchasability=annotated

Embed Link to Results