UCSF

ZINC26752503

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2009 28 No

Popular Name: myo-Inositol1,3,4,6-tetrakis-phosphateammoniumsalt myo-Inositol1,3,4,6-tetrakis-pho…

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CAS Number: 142507-74-2

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 -9.59 -433.57 5 18 -5 322 495.032 8 ↓
Mid Mid (pH 6-8) -5.07 -7.3 -786.57 3 18 -7 327 493.016 8 ↓
Mid Mid (pH 6-8) -5.07 -6.16 -991.09 2 18 -8 330 492.008 8 ↓
Mid Mid (pH 6-8) -5.07 -6.87 -785.8 3 18 -7 327 493.016 8 ↓
Mid Mid (pH 6-8) -5.07 -7.27 -786.47 3 18 -7 327 493.016 8 ↓
Lo Low (pH 4.5-6) -5.07 -10.71 -286.04 6 18 -4 319 496.04 8 ↓
Lo Low (pH 4.5-6) -5.07 -10.4 -288.73 6 18 -4 319 496.04 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITPR1-1-E Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
ITPR2-1-E Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
ITPR3-1-E Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
Z50587-2-O Homo Sapiens (cluster #2 Of 9), Other Other 3900 0.27 Functional ≤ 10μM
Z50592-2-O Oryctolagus Cuniculus (cluster #2 Of 8), Other Other 9670 0.25 Functional ≤ 10μM
Z80471-1-O SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other Other 77 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITPR1_HUMAN Q14643 Inositol 1,4,5-trisphosphate Receptor Type 1, Human 14 0.39 Binding ≤ 1μM
ITPR1_BOVIN Q9TU34 Inositol 1,4,5-trisphosphate Receptor Type 1, Bovin 8.7 0.40 Binding ≤ 1μM
ITPR2_HUMAN Q14571 Inositol 1,4,5-trisphosphate Receptor Type 2, Human 14 0.39 Binding ≤ 1μM
ITPR2_BOVIN Q8WN96 Inositol 1,4,5-trisphosphate Receptor Type 2, Bovin 8.7 0.40 Binding ≤ 1μM
ITPR3_HUMAN Q14573 Inositol 1,4,5-trisphosphate Receptor Type 3, Human 14 0.39 Binding ≤ 1μM
ITPR3_BOVIN Q8WN95 Inositol 1,4,5-trisphosphate Receptor Type 3, Bovin 26.4 0.38 Binding ≤ 1μM
ITPR1_BOVIN Q9TU34 Inositol 1,4,5-trisphosphate Receptor Type 1, Bovin 8.7 0.40 Binding ≤ 10μM
ITPR1_HUMAN Q14643 Inositol 1,4,5-trisphosphate Receptor Type 1, Human 14 0.39 Binding ≤ 10μM
ITPR2_BOVIN Q8WN96 Inositol 1,4,5-trisphosphate Receptor Type 2, Bovin 8.7 0.40 Binding ≤ 10μM
ITPR2_HUMAN Q14571 Inositol 1,4,5-trisphosphate Receptor Type 2, Human 14 0.39 Binding ≤ 10μM
ITPR3_BOVIN Q8WN95 Inositol 1,4,5-trisphosphate Receptor Type 3, Bovin 26.4 0.38 Binding ≤ 10μM
ITPR3_HUMAN Q14573 Inositol 1,4,5-trisphosphate Receptor Type 3, Human 14 0.39 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 3900 0.27 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 9670 0.25 Functional ≤ 10μM
Z80471 Z80471 SH-SY5 (Bone Marrow Neuroblastoma Cells) 163.3 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
Ca2+ pathway
cGMP effects
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.