UCSF

ZINC71789374

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 1st, 2012 28 No

Popular Name: D-myo-Inositol-1,2,4,5-tetraphosphate (sodium salt) D-myo-Inositol-1,2,4,5-tetraphos…

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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) -5.07 -9.59 -437.11 5 18 -5 322 495.032 8 ↓
Lo Low (pH 4.5-6) -5.07 -10.64 -285.97 6 18 -4 319 496.04 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITPR3-1-E Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITPR3_BOVIN Q8WN95 Inositol 1,4,5-trisphosphate Receptor Type 3, Bovin 13.4 0.39 Binding ≤ 1μM
ITPR3_BOVIN Q8WN95 Inositol 1,4,5-trisphosphate Receptor Type 3, Bovin 13.4 0.39 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.