UCSF

ZINC13519257

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 28 No

Popular Name: D-Myo-inositol 3,4,5,6-tetrakisphosphate D-Myo-inositol 3,4,5,6-tetrakisp…

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CAS Numbers: 112791-61-4 , 135027-59-7

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 -9.44 -486.93 5 18 -5 322 495.032 8 ↓
Mid Mid (pH 6-8) -5.07 -7.14 -837.45 3 18 -7 327 493.016 8 ↓
Mid Mid (pH 6-8) -5.07 -6 -1081.88 2 18 -8 330 492.008 8 ↓
Mid Mid (pH 6-8) -5.07 -7.15 -883.01 3 18 -7 327 493.016 8 ↓
Mid Mid (pH 6-8) -5.07 -7.14 -879.27 3 18 -7 327 493.016 8 ↓
Mid Mid (pH 6-8) -5.07 -7.14 -837.43 3 18 -7 327 493.016 8 ↓
Lo Low (pH 4.5-6) -5.07 -10.58 -313.93 6 18 -4 319 496.04 8 ↓

Vendor Notes

Note Type Comments Provided By
Reactome Database Links REACT_150321; REACT_150330; REACT_25076 ChEBI

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 620 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITPR3_HUMAN Q14573 Inositol 1,4,5-trisphosphate Receptor Type 3, Human 620 0.31 Binding ≤ 1μM
ITPR3_HUMAN Q14573 Inositol 1,4,5-trisphosphate Receptor Type 3, Human 620 0.31 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Factors involved in megakaryocyte development and platelet production
Synthesis of pyrophosphates in the cytosol

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
Ca2+ pathway
DAG and IP3 signaling
Effects of PIP2 hydrolysis
Elevation of cytosolic Ca2+ levels
FCERI mediated Ca+2 mobilization
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
PLC beta mediated events
Regulation of insulin secretion
Role of phospholipids in phagocytosis
VEGFR2 mediated cell proliferation

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

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