UCSF

ZINC02769764

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2004 12 No

Popular Name: 1-Phenylpyrazolidin-3-one 1-Phenylpyrazolidin-3-one

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 92-43-3 , [92-43-3]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.25 3.56 -7.94 1 3 0 32 162.192 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 119 - 123 Acros Organics
Melting_Point 120-123? Alfa-Aesar
Melting_Point 120-123° Alfa-Aesar
MP 122 TCI
MP 122 - 123 Enamine Building Blocks
MP 122...123 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID EP0416174A1; EP0468104B1; EP0473209B1; EP0490911A1; EP0490911B1; EP0527517A1; EP0754968A1; US5155014; US5166043; US5254443 IBM Patent Data
H phrase H411: Toxic to aquatic life with long lasting effects Acros Organics
H phrase H411: Toxic to aquatic life with long lasting effects; H302: Harmful if swallowed Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P273: Avoid release to the environment Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics
S phrase S61: Avoid release to the environment. Refer to special instructions / safety data sheets. Acros Organics
Hazard XN: Harmful Acros Organics
Hazard XN: Harmful; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX12-4-E Arachidonate 12-lipoxygenase (cluster #4 Of 4), Eukaryotic Eukaryotes 100 0.82 Binding ≤ 10μM
LOX15-5-E Arachidonate 15-lipoxygenase (cluster #5 Of 5), Eukaryotic Eukaryotes 420 0.74 Binding ≤ 10μM
LOX5-5-E Arachidonate 5-lipoxygenase (cluster #5 Of 6), Eukaryotic Eukaryotes 5900 0.61 Binding ≤ 10μM
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 6900 0.60 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 6900 0.60 Binding ≤ 10μM
LOX5-3-E Arachidonate 5-lipoxygenase (cluster #3 Of 7), Eukaryotic Eukaryotes 520 0.73 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.64 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.64 Functional ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 8000 0.59 Functional ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 3000 0.64 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 100 0.82 Binding ≤ 1μM
LOX15_HUMAN P16050 Arachidonate 15-lipoxygenase, Human 420 0.74 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 1000 0.70 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 300 0.76 Binding ≤ 1μM
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 100 0.82 Binding ≤ 10μM
LOX15_HUMAN P16050 Arachidonate 15-lipoxygenase, Human 2200 0.66 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 1000 0.70 Binding ≤ 10μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 1300 0.69 Binding ≤ 10μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 6900 0.60 Binding ≤ 10μM
PGH2_BOVIN O62698 Cyclooxygenase-2, Bovin 6900 0.60 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 10000 0.58 Functional ≤ 10μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 1300 0.69 Functional ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 3000 0.64 Functional ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 3000 0.64 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 8000 0.59 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 10000 0.58 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Nicotinamide salvaging
Synthesis of 12-eicosatetraenoic acid derivatives
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of 5-eicosatetraenoic acids
Synthesis of Hepoxilins (HX) and Trioxilins (TrX)
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Synthesis of Lipoxins (LX)
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.