UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-(4-pyridyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-methyl-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) -0.34 2.03 -53.98 3 5 1 73 219.268 3 ↓
Hi High (pH 8-9.5) -0.34 1.69 -11.54 2 5 0 72 218.26 3 ↓
Hi High (pH 8-9.5) -0.34 1.64 -9.97 2 5 0 72 218.26 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-methyl-2-(4-pyridyl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-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) -0.06 2.86 -51.49 3 5 1 73 233.295 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-(4-pyridyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-tert-but…

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) 0.99 3.79 -53.52 3 5 1 73 261.349 4 ↓
Hi High (pH 8-9.5) 0.99 3.4 -9.74 2 5 0 72 260.341 4 ↓
Hi High (pH 8-9.5) 0.99 3.38 -8.26 2 5 0 72 260.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-isopropyl-2-(4-pyridyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-isopropy…

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) 0.41 3.5 -53.88 3 5 1 73 247.322 4 ↓
Hi High (pH 8-9.5) 0.41 3.1 -10.21 2 5 0 72 246.314 4 ↓
Hi High (pH 8-9.5) 0.41 3.1 -8.74 2 5 0 72 246.314 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-ethyl-2-(4-pyridyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-ethyl-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) 0.17 2.91 -54.32 3 5 1 73 233.295 4 ↓
Hi High (pH 8-9.5) 0.17 2.52 -11.16 2 5 0 72 232.287 4 ↓
Hi High (pH 8-9.5) 0.17 2.52 -9.64 2 5 0 72 232.287 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-propyl-2-(4-pyridyl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-propyl-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) 0.73 3.68 -54.35 3 5 1 73 247.322 5 ↓
Hi High (pH 8-9.5) 0.73 3.29 -9.28 2 5 0 72 246.314 5 ↓
Hi High (pH 8-9.5) 0.73 3.29 -10.76 2 5 0 72 246.314 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-ethyl-2-(4-pyridyl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-ethyl-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) 0.44 3.69 -51.69 3 5 1 73 247.322 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-tert-butyl-2-(4-pyridyl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-tert-bu…

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 4.57 -51.04 3 5 1 73 275.376 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-isopropyl-2-(4-pyridyl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-isoprop…

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) 0.68 4.27 -51.27 3 5 1 73 261.349 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-propyl-2-(4-pyridyl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-propyl-…

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) 1.00 4.46 -51.71 3 5 1 73 261.349 6 ↓

Parameters Provided:

ring.id = 264644
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 = 264644 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=264644&filter.purchasability=annotated

Embed Link to Results