UCSF

ZINC13796602

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 31 No

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) 2.98 10.9 -49.65 4 8 -1 133 422.509 11
Hi High (pH 8-9.5) 2.98 10.63 -104.55 3 8 -2 135 421.501 11
Lo Low (pH 4.5-6) 2.98 11.22 -66.21 5 8 0 134 423.517 11

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.30 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 610 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 200 0.30 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 200 0.30 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 610 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
G alpha (12/13) signalling events
G alpha (q) signalling events
Prostanoid ligand receptors
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)
Thromboxane signalling through TP receptor

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

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