UCSF

ZINC03883784

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2005 16 Yes

Popular Name: 2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole 2-phenyl-5-(1H-pyrazol-3-yl)-1,3…

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CAS Numbers: 318234-44-5 , N/A

Download: MOL2 SDF SMILES Flexibase

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) 2.96 5.69 -9.65 1 3 0 42 227.292 2 ↓
Ref Reference (pH 7) 2.96 5.67 -6.85 1 3 0 42 227.292 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 240-243° Matrix Scientific
ALOGPS_SOLUBILITY 5.22e-02 g/l DrugBank-experimental
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPGDS-1-E Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HPGDS_HUMAN O60760 Hematopoietic Prostaglandin D Synthase, Human 21 0.67 Binding ≤ 1μM
HPGDS_HUMAN O60760 Hematopoietic Prostaglandin D Synthase, Human 21 0.67 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glutathione conjugation
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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