UCSF

ZINC12496349

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 28 No

Popular Name: 1D-Myo-inositol 1,4,5,6-tetrakisphosphate 1D-Myo-inositol 1,4,5,6-tetrakis…

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CAS Numbers: 121010-58-0 , 42932-59-2

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 -485.21 5 18 -5 322 495.032 8 ↓
Mid Mid (pH 6-8) -5.07 -6 -1082.13 2 18 -8 330 492.008 8 ↓
Mid Mid (pH 6-8) -5.07 -7.15 -877.39 3 18 -7 327 493.016 8 ↓
Mid Mid (pH 6-8) -5.07 -7.15 -838.32 3 18 -7 327 493.016 8 ↓
Lo Low (pH 4.5-6) -5.07 -10.58 -312.31 6 18 -4 319 496.04 8 ↓

Vendor Notes

Note Type Comments Provided By
Reactome Database Links REACT_150202; REACT_150284; REACT_150329 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 430 0.32 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 430 0.32 Binding ≤ 1μM
ITPR3_HUMAN Q14573 Inositol 1,4,5-trisphosphate Receptor Type 3, Human 430 0.32 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
HDACs deacetylate histones
IPs transport between ER lumen and nucleus
Synthesis of IPs in the ER lumen
Synthesis of IPs in the nucleus

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% )