UCSF

ZINC38578038

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 27th, 2010 29 Yes

Popular Name: 2-[(6S)-5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ace 2-[(6S)-5-(4-bromophenyl)sulfany…

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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) 1.60 10.04 -50.53 0 6 -1 92 494.412 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 36 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 3.3 0.41 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 35.7 0.36 Binding ≤ 1μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 3.3 0.41 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 35.7 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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