UCSF

ZINC49069398

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 22 No

Popular Name: (2Z,5Z)-5-[(3-chloro-4-hydroxy-phenyl)methylene]-3-isopropyl-2-isopropylimino-thiazolidin-4-one (2Z,5Z)-5-[(3-chloro-4-hydroxy-p…

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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) 4.81 6.57 -6.81 1 4 0 55 338.86 3 ↓
Hi High (pH 8-9.5) 4.81 7.33 -37.77 0 4 -1 57 337.852 3 ↓

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 58 0.46 Binding ≤ 10μM
S1PR3-2-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #2 Of 3), Eukaryotic Eukaryotes 162 0.43 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 58 0.46 Binding ≤ 1μM
S1PR3_HUMAN Q99500 Sphingosine 1-phosphate Receptor Edg-3, Human 162 0.43 Binding ≤ 1μM
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 58 0.46 Binding ≤ 10μM
S1PR3_HUMAN Q99500 Sphingosine 1-phosphate Receptor Edg-3, Human 162 0.43 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% )