UCSF

ZINC26501723

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 30 Yes

Popular Name: (E)-7-[(1R,2R,3S,5S)-2-(benzothiophene-7-carbonylamino)-6,6-dimethyl-norpinan-3-yl]hept-5-enoic (E)-7-[(1R,2R,3S,5S)-2-(benzothi…

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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) 5.89 13.12 -58.64 1 4 -1 69 424.586 8 ↓
Lo Low (pH 4.5-6) 5.89 12 -18.59 2 4 0 66 425.594 8 ↓

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 26 0.35 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.38 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 6 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 26 0.35 Binding ≤ 1μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 26 0.35 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 5.6 0.39 Functional ≤ 10μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 5.6 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Prostanoid ligand receptors

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