UCSF

ZINC64549625

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 32 Yes

Popular Name: 2-[(1R)-9-[(1S)-1-(4-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]ac 2-[(1R)-9-[(1S)-1-(4-cyanophenyl…

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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) 1.03 11.68 -47.28 0 6 -1 103 453.515 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 1), Eukaryotic Eukaryotes 1 0.39 Functional ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 93 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 0.51 0.41 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 93 0.31 Functional ≤ 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% )

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