UCSF

ZINC38149362

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2010 25 No

Popular Name: 2-amino-2-[4-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol 2-amino-2-[4-(4-octylphenyl)-1H-…

Find On: PubMed — Wikipedia — Google

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) 3.76 3.37 -9.38 5 5 0 95 345.487 11 ↓
Mid Mid (pH 6-8) 3.76 4.18 -27.66 6 5 1 96 346.495 11 ↓
Lo Low (pH 4.5-6) 3.76 3.59 -46.48 6 5 1 97 346.495 11 ↓

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 5100 0.30 Binding ≤ 10μM
S1PR4-1-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.35 Binding ≤ 10μM
S1PR5-1-E Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic Eukaryotes 6700 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 660 0.35 Binding ≤ 1μM
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 5100 0.30 Binding ≤ 10μM
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 660 0.35 Binding ≤ 10μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 6700 0.29 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% )