UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35479587
35479587

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(4-methoxyphenyl)-3-methyl-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl]-N-propyl-butanamide 4-[4-(4-methoxyphenyl)-3-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) 2.31 6.16 -23.9 1 8 0 99 384.436 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methyl-7-oxo-4-phenyl-isoxazolo[3,4-d]pyridazin-6-yl)propanamide 3-(3-methyl-7-oxo-4-phenyl-isoxa…

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) 0.73 2.64 -16.48 2 7 0 104 298.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3-methyl-7-oxo-4-phenyl-isoxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile (2R)-2-[(3-methyl-7-oxo-4-phenyl…

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) 1.61 7.87 -25.52 0 7 0 109 333.351 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3-methyl-7-oxo-4-phenyl-isoxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile (2S)-2-[(3-methyl-7-oxo-4-phenyl…

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) 1.61 8.11 -18.69 0 7 0 109 333.351 5 ↓

Analogs

33755346
33755346

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methyl-7-oxo-4-phenylisoxazolo[3,4-d]pyridazin-6(7H)-yl)propanoic acid 3-(3-methyl-7-oxo-4-phenylisoxaz…

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 5.91 -60.02 0 7 -1 101 298.278 4 ↓

Analogs

33755346
33755346
34565636
34565636

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)butanoic 4-(3-methyl-7-oxo-4-phenyl-isoxa…

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 6.72 -61.8 0 7 -1 101 312.305 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(4-chlorophenyl)-3-methyl-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl]propanoic 3-[4-(4-chlorophenyl)-3-methyl-7…

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) 1.92 6.43 -58.3 0 7 -1 101 332.723 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl]butanoic 4-[4-(4-chlorophenyl)-3-methyl-7…

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) 2.19 7.24 -60.24 0 7 -1 101 346.75 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-methyl-4-(4-nitrophenyl)-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl]acetic 2-[3-methyl-4-(4-nitrophenyl)-7-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 4760 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_BOVIN P16116 Aldose Reductase, Bovin 4760 0.31 Binding ≤ 10μM

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) 0.93 6.08 -62.4 0 10 -1 147 329.248 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-methyl-4-(3-nitrophenyl)-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl]acetic 2-[3-methyl-4-(3-nitrophenyl)-7-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 4460 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_BOVIN P16116 Aldose Reductase, Bovin 4460 0.31 Binding ≤ 10μM

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) 0.91 6.08 -70.42 0 10 -1 147 329.248 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-methyl-4-(2-nitrophenyl)-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl]acetic 2-[3-methyl-4-(2-nitrophenyl)-7-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 6060 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_BOVIN P16116 Aldose Reductase, Bovin 6060 0.30 Binding ≤ 10μM

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) 0.88 5.85 -74.06 0 10 -1 147 329.248 4 ↓

Analogs

33755346
33755346

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)pentanoic 5-(3-methyl-7-oxo-4-phenyl-isoxa…

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) 2.02 7.5 -59.11 0 7 -1 101 326.332 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)propanoic (2S)-2-(3-methyl-7-oxo-4-phenyl-…

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) 1.34 6.2 -62.85 0 7 -1 101 298.278 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)propanoic (2R)-2-(3-methyl-7-oxo-4-phenyl-…

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) 1.34 6.2 -60.98 0 7 -1 101 298.278 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methyl-7-oxo-4-phenylisoxazolo[3,4-d]pyridazin-6(7H)-yl)butanoic acid 2-(3-methyl-7-oxo-4-phenylisoxaz…

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) 1.84 7.15 -63.34 0 7 -1 101 312.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methyl-7-oxo-4-phenylisoxazolo[3,4-d]pyridazin-6(7H)-yl)butanoic acid 2-(3-methyl-7-oxo-4-phenylisoxaz…

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) 1.84 7.08 -61.95 0 7 -1 101 312.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)pentanoic (2S)-2-(3-methyl-7-oxo-4-phenyl-…

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 7.91 -63.62 0 7 -1 101 326.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)pentanoic (2R)-2-(3-methyl-7-oxo-4-phenyl-…

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 7.84 -62.23 0 7 -1 101 326.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-4-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)but-2-enoic (E)-4-(3-methyl-7-oxo-4-phenyl-i…

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) 1.49 6.5 -61.92 0 7 -1 101 310.289 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[ethyl-[(3-methyl-7-oxo-4-phenyl-isoxazolo[3,4-d]pyridazin-6-yl)methyl]amino]propanenitrile 3-[ethyl-[(3-methyl-7-oxo-4-phen…

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) 1.58 6.56 -15.39 0 7 0 88 337.383 6 ↓
Mid Mid (pH 6-8) 1.58 8.64 -51.02 1 7 1 89 338.391 6 ↓

Parameters Provided:

ring.id = 88553
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 = 88553 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=88553&filter.purchasability=annotated

Embed Link to Results