UCSF

ZINC66065877

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 29 Yes

Popular Name: 1-[[4-[5-(1-piperidyl)benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic 1-[[4-[5-(1-piperidyl)benzofuran…

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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) 4.45 13.95 -48.15 1 5 0 61 390.483 5 ↓
Lo Low (pH 4.5-6) 4.45 14.6 -78.04 2 5 1 62 391.491 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 620 0.30 Binding ≤ 10μM
S1PR3-1-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1440 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 620 0.30 Binding ≤ 1μM
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 1500 0.28 Binding ≤ 10μM
S1PR3_HUMAN Q99500 Sphingosine 1-phosphate Receptor Edg-3, Human 1440 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Lysosphingolipid and LPA receptors

Rings

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

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