UCSF

ZINC13649924

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 29 Yes

Popular Name: I-BOP I-BOP

Find On: PubMed — Wikipedia — Google

CAS Number: 128719-90-4

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) 4.75 10.15 -50.62 1 5 -1 79 511.376 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-2-E Thromboxane A2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 50 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 50 0.35 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 50 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (12/13) signalling events
G alpha (q) signalling events
Prostanoid ligand receptors
Thromboxane signalling through TP receptor

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

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