UCSF

ZINC36178149

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 22 No

Popular Name: (3R)-3-amino-5-(4-octylphenyl)pentanoic (3R)-3-amino-5-(4-octylphenyl)pe…

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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) 4.90 11.7 -40.09 3 3 0 68 305.462 12 ↓

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 1900 0.36 Binding ≤ 10μM
S1PR2-1-E Sphingosine 1-phosphate Receptor Edg-5 (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 1900 0.36 Binding ≤ 10μM
S1PR2_HUMAN O95136 Sphingosine 1-phosphate Receptor Edg-5, Human 3300 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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