UCSF

ZINC34677951

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 21st, 2009 17 Yes

Popular Name: Dazoxiben Dazoxiben

Find On: PubMed — Wikipedia — Google

CAS Numbers: 74226-22-5 , 78218-09-4 , [78218-09-4]

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) 1.59 8.41 -71.23 1 5 0 68 232.239 5 ↓
Mid Mid (pH 6-8) 1.59 7.9 -51.26 0 5 -1 67 231.231 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.28e+00 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 1500 0.48 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.48 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2280 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_RAT P49430 Thromboxane-A Synthase, Rat 106 0.57 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 106 0.57 Binding ≤ 1μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 106 0.57 Binding ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 106 0.57 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 2280 0.46 Functional ≤ 10μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 1200 0.49 Functional ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 1290 0.49 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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