UCSF

ZINC66066283

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 31 Yes

Popular Name: 1-[[4-(6-benzylthiazolo[4,5-b]pyridin-2-yl)-3-fluoro-phenyl]methyl]azetidine-3-carboxylic 1-[[4-(6-benzylthiazolo[4,5-b]py…

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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) 4.70 14.6 -62.46 1 5 0 70 433.508 6 ↓
Hi High (pH 8-9.5) 4.70 11.41 -55.45 0 5 -1 69 432.5 6 ↓

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 1600 0.26 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 1600 0.26 Binding ≤ 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.