UCSF

ZINC00608296

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 23 Yes

Popular Name: Daltroban Daltroban

Find On: PubMed — Wikipedia — Google

CAS Numbers: 79094-20-5 , [79094-20-5]

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) 2.91 7.16 -51.57 1 5 -1 86 352.819 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 62 0.44 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 63 0.44 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.45 Functional ≤ 10μM
Z50512-6-O Cavia Porcellus (cluster #6 Of 7), Other Other 500 0.38 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 640 0.38 Functional ≤ 10μM
Z50592-6-O Oryctolagus Cuniculus (cluster #6 Of 8), Other Other 120 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 62 0.44 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 150 0.42 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 62 0.44 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 150 0.42 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 500 0.38 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 370 0.39 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 120 0.42 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 460 0.39 Functional ≤ 10μM
TA2R_RAT P34978 Thromboxane A2 Receptor, Rat 37.1 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (12/13) signalling events
G alpha (q) signalling events
Nicotinamide salvaging
Prostanoid ligand receptors
Synthesis of 15-eicosatetraenoic acid derivatives
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.