UCSF

ZINC08860500

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 30th, 2007 25 No

Popular Name: Sphingosine 1-phosphate Sphingosine 1-phosphate

Find On: PubMed — Wikipedia — Google

CAS Number: 26993-30-6

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) 4.48 -3.29 -114.81 4 6 -1 120 378.47 17 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links ABL1_HUMAN; ABL1_MOUSE; ACER1_HUMAN; ACER1_MOUSE; ACER2_HUMAN; ACER2_MOUSE; AL3A2_HUMAN; AL3A2_MACFA; AL3A2_MOUSE; AL3A2_PONAB; AL3A2_RAT; APOM_HUMAN; APOM_MOUSE; APOM_PIG; APOM_PONAB; APOM_RAT; CREB3_BOVIN; CREB3_HUMAN; CREB3_MOUSE; DEGS_ECO57; DEGS_ECOL ChEBI
UniProt Database Links ABL1_HUMAN; ABL1_MOUSE; ACER1_HUMAN; ACER1_MOUSE; AL3A2_HUMAN; AL3A2_MACFA; AL3A2_MOUSE; AL3A2_PONAB; AL3A2_RAT; ERRFI_MOUSE; GPR12_HUMAN; GPR12_MOUSE; GPR3_HUMAN; GPR6_HUMAN; GPR6_MOUSE; GPR6_RAT; HFD1_YEAST; LPP1_HUMAN; MYLK_BOVIN; MYLK_HUMAN; MYLK_MOUS ChEBI
PUBCHEM_PATENT_ID EP0671917A1; EP0812199A1; EP0988552A1; EP1004598A3; EP1011654A1; EP1027443A2; EP1053243A1; US5260288; US5374616; US5391800; US5430169; US5583160; US5627171; US5663404; US5677189; US5712262; US5877167; US5989885; US6025365; US6057126; US6098631; US6150345 IBM Patent Data
Patent Database Links EP1580187; US2004068017; US2006135786; US2007191313; US2008064662; US2008249070; WO2007092190 ChEBI
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
Reactome Database Links REACT_15538; REACT_18416; REACT_19185; REACT_19309; REACT_19352; REACT_19379; REACT_19392; REACT_22239; REACT_22289 ChEBI
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-2-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
S1PR1-2-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
S1PR1-2-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
S1PR2-1-E Sphingosine 1-phosphate Receptor Edg-5 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
S1PR2-1-E Sphingosine 1-phosphate Receptor Edg-5 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
S1PR3-3-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
S1PR3-3-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
S1PR3-3-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
S1PR4-2-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
S1PR4-2-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
S1PR4-2-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #2 Of 2), Eukaryotic Eukaryotes 23 0.43 Binding ≤ 10μM
S1PR5-2-E Sphingosine 1-phosphate Receptor Edg-8 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
S1PR5-2-E Sphingosine 1-phosphate Receptor Edg-8 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
S1PR1-3-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #3 Of 3), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
S1PR3-1-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 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 0.16 0.55 Binding ≤ 1μM
S1PR3_HUMAN Q99500 Sphingosine 1-phosphate Receptor Edg-3, Human 0.1 0.56 Binding ≤ 1μM
S1PR2_HUMAN O95136 Sphingosine 1-phosphate Receptor Edg-5, Human 0.23 0.54 Binding ≤ 1μM
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 23 0.43 Binding ≤ 1μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 0.2 0.54 Binding ≤ 1μM
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 0.16 0.55 Binding ≤ 10μM
S1PR3_HUMAN Q99500 Sphingosine 1-phosphate Receptor Edg-3, Human 0.1 0.56 Binding ≤ 10μM
S1PR2_HUMAN O95136 Sphingosine 1-phosphate Receptor Edg-5, Human 0.23 0.54 Binding ≤ 10μM
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 23 0.43 Binding ≤ 10μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 0.2 0.54 Binding ≤ 10μM
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 0.1 0.56 Functional ≤ 10μM
S1PR3_HUMAN Q99500 Sphingosine 1-phosphate Receptor Edg-3, Human 0.449 0.52 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
G alpha (i) signalling events
Lysosphingolipid and LPA receptors
Sphingolipid de novo biosynthesis
VEGFR2 mediated cell proliferation

Reactome Annotations from Targets (via Uniprot)

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

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