UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38575615
38575615
38575616
38575616
38575617
38575617
38575619
38575619
38575629
38575629

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) 1.29 6.51 -17.2 1 9 0 111 372.41 8 ↓

Analogs

4327363
4327363
4327357
4327357

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) 3.05 9.35 -16.82 0 7 0 82 343.412 7 ↓

Analogs

4327363
4327363
4327357
4327357

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) 3.05 9.44 -16.66 0 7 0 82 343.412 7 ↓

Analogs

4327345
4327345
4327353
4327353

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) 2.17 7.94 -14.39 0 7 0 82 315.358 5 ↓

Analogs

4327345
4327345
4327353
4327353

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) 2.17 7.92 -14.37 0 7 0 82 315.358 5 ↓

Analogs

38575603
38575603
38575604
38575604
38575619
38575619
38575624
38575624
38575631
38575631

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-3-oxo-2-[[3-(2-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]butanamide (2S)-N,N-dimethyl-3-oxo-2-[[3-(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) 0.39 6.99 -16.3 0 8 0 93 356.411 5 ↓
Mid Mid (pH 6-8) 1.15 5.95 -51.48 0 8 -1 99 355.403 4 ↓

Analogs

38575603
38575603
38575604
38575604
38575619
38575619
38575624
38575624
38575631
38575631

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-3-oxo-2-[[3-(2-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]butanamide (2R)-N,N-dimethyl-3-oxo-2-[[3-(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) 0.39 6.99 -16.2 0 8 0 93 356.411 5 ↓

Analogs

4033754
4033754

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3-(2-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]pentane-2,4-dione 3-[[3-(2-pyridyl)-[1,2,4]triazol…

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) 1.78 7.3 -45.93 0 7 -1 96 326.361 4 ↓
Mid Mid (pH 6-8) 1.03 7.46 -15.97 0 7 0 90 327.369 5 ↓

Analogs

36634322
36634322
36634323
36634323

Draw Identity 99% 90% 80% 70%

Popular Name: N-propyl-2-[[3-(2-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]acetamide N-propyl-2-[[3-(2-pyridyl)-[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) 1.93 6.23 -17.15 1 7 0 85 328.401 6 ↓

Analogs

38575613
38575613
38575628
38575628
36634322
36634322
36634323
36634323

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diisopropyl-2-[[3-(2-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]acetamide N,N-diisopropyl-2-[[3-(2-pyridyl…

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) 2.65 9.21 -16.34 0 7 0 76 370.482 6 ↓

Analogs

38575628
38575628
38575604
38575604

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-[[3-(2-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]acetamide N-isopropyl-2-[[3-(2-pyridyl)-[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) 1.73 6.27 -17.18 1 7 0 85 328.401 5 ↓

Analogs

36634310
36634310
36634322
36634322
36634323
36634323

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[[3-(2-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]acetamide N-ethyl-2-[[3-(2-pyridyl)-[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) 1.43 5.47 -17.23 1 7 0 85 314.374 5 ↓

Analogs

36634322
36634322
36634323
36634323

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2-[[3-(2-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]acetamide N,N-diethyl-2-[[3-(2-pyridyl)-[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) 2.05 8.54 -17.14 0 7 0 76 342.428 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[[3-(2-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]acetamide N-methyl-2-[[3-(2-pyridyl)-[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) 1.05 4.63 -17.82 1 7 0 85 300.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-[[3-(2-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]acetamide N-allyl-2-[[3-(2-pyridyl)-[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) 1.70 6.02 -16.96 1 7 0 85 326.385 6 ↓

Analogs

38575604
38575604
38575613
38575613

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-2-[[3-(2-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]acetamide N-tert-butyl-2-[[3-(2-pyridyl)-[…

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) 2.24 6.77 -16.56 1 7 0 85 342.428 5 ↓

Analogs

36634310
36634310

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-2-[[3-(2-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]acetamide N-(2-methoxyethyl)-2-[[3-(2-pyri…

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) 1.04 4.54 -17.64 1 8 0 94 344.4 7 ↓

Parameters Provided:

ring.id = 99729
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 = 99729 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=99729&filter.purchasability=annotated

Embed Link to Results