UCSF

ZINC71789367

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 1D-Myo-Inositol 1,3,4,5-tetrakisphosphate 1D-Myo-Inositol 1,3,4,5-tetrakis…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 115184-69-5 , 210488-61-2

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 -9.42 -454.54 5 18 -5 322 495.032 8 ↓
Mid Mid (pH 6-8) -5.07 -7.13 -806.13 3 18 -7 327 493.016 8 ↓
Lo Low (pH 4.5-6) -5.07 -10.56 -297.37 6 18 -4 319 496.04 8 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links ADAP1_HUMAN; ADAP2_HUMAN; ADAP2_MOUSE; ADAP2_RAT; I5P1_CAEEL; I5P1_CANFA; I5P1_HUMAN; INP5K_HUMAN; INP5K_MOUSE; IP3KA_HUMAN; IP3KA_MOUSE; IP3KA_RAT; IP3KB_HUMAN; IP3KB_RAT; IP3KC_HUMAN; IP3KC_MOUSE; IP3KC_RAT; IP5P1_ARATH; IP5P2_ARATH; IP5P3_ARATH; IP5PB_ ChEBI
UniProt Database Links I5P1_CAEEL; I5P1_CANFA; I5P1_HUMAN; INP5K_HUMAN; INP5K_MOUSE; IP3KA_HUMAN; IP3KA_MOUSE; IP3KA_RAT; IP3KB_HUMAN; IP3KB_RAT; IP3KC_HUMAN; IP3KC_MOUSE; IP3KC_RAT; IP5P1_ARATH; IP5P2_ARATH; IP5P3_ARATH; IP5PB_ARATH; IP5PC_ARATH; IP5PD_ARATH; PI5PA_HUMAN; PI5P ChEBI
Reactome Database Links REACT_150158; REACT_150220; REACT_150236; REACT_150242; REACT_150254; REACT_150282; REACT_150307; REACT_150358; REACT_150392; REACT_150413; REACT_25214 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 3 0.43 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 2.9 0.43 Binding ≤ 1μM
ITPR3_HUMAN Q14573 Inositol 1,4,5-trisphosphate Receptor Type 3, Human 2.9 0.43 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Factors involved in megakaryocyte development and platelet production
IP3 and IP4 transport between cytosol and nucleus
IPs transport between cytosol and ER lumen
Synthesis of IP3 and IP4 in the cytosol
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% )

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