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BDBM50075183 1,4,5-Insp3::1D-myo-inositol 1,4,5-triphosphate::1D-myo-inositol 1,4,5-tris(dihydrogen phosphate)::1D-myo-inositol 1,4,5-trisphosphate::3,5,6-trioxyphosphate-1,2,4-cyclohexanetriol::CHEMBL279107::D-myo-inositol 1,4,5-trisphosphate::IP3::InsP3

SMILES: O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O

InChI Key: InChIKey=MMWCIQZXVOZEGG-XJTPDSDZSA-N

Data: 1 KI  8 IC50  5 Kd  4 EC50

PDB links: 25 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50075183   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Type I inositol-1,4,5-trisphosphate 5-phosphatase


(Homo sapiens)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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PubMed
1.50E+4n/an/an/an/an/an/an/an/a



Mayo Foundation for Medical Education and Research

Curated by ChEMBL


Assay Description
Tested for inhibition of 5-phosphatase isolated from human erythrocyte membrane (S substrate)


J Med Chem 36: 3035-8 (1993)


Article DOI: 10.1021/jm00072a027
BindingDB Entry DOI: 10.7270/Q2T72J2R
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/an/an/a 23n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at rat IP3R1 expressed in chicken DT40 cells assessed as induction of Ca2+ release


J Med Chem 55: 1706-20 (2012)


Article DOI: 10.1021/jm201571p
BindingDB Entry DOI: 10.7270/Q2S183JJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inositol 1,4,5-trisphosphate receptor


(Homo sapiens)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/an/a 195n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Dissociation constant of compound was measured in IP3-binding domain(IBD) of human Inositol 1,4,5-trisphosphate receptor at pH 7.4


Bioorg Med Chem Lett 9: 1697-702 (1999)


Article DOI: 10.1016/s0960-894x(99)00256-5
BindingDB Entry DOI: 10.7270/Q2GH9H50
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 3


(Bos taurus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Laboratoire de Pharmacochimie de la Communication Cellulaire UMR 7081 du CNRS

Curated by ChEMBL


Assay Description
Binding affinity against Inositol 1,4,5-trisphosphate receptor on bovine adrenal cortex microsomes.


J Med Chem 42: 4824-35 (1999)


Article DOI: 10.1021/jm991084t
BindingDB Entry DOI: 10.7270/Q21N80B0
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor


(Homo sapiens)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/an/a 260n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Dissociation constant of the compound was determined using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor


Bioorg Med Chem Lett 12: 911-3 (2002)


Article DOI: 10.1016/s0960-894x(02)00044-6
BindingDB Entry DOI: 10.7270/Q2HX1C0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/an/an/a 24.8n/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Agonistic potency at rat IP3 type 1 receptor expressed in chicken DT40 cells


J Med Chem 49: 1900-9 (2006)


Article DOI: 10.1021/jm051039n
BindingDB Entry DOI: 10.7270/Q2MK6CG5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/an/an/a 20n/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assessed as calcium release from intracellular stores


Nat Chem Biol 5: 631-9 (2009)


Article DOI: 10.1038/nchembio.195
BindingDB Entry DOI: 10.7270/Q2C53M27
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/an/a 12.5n/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chicken DT40 cells by equilibrium competitive binding assay


Nat Chem Biol 5: 631-9 (2009)


Article DOI: 10.1038/nchembio.195
BindingDB Entry DOI: 10.7270/Q2C53M27
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/an/a 2.32n/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Displacement of [3H]IP3 from rat recombinant N-terminal IP3R1 (1-604) expressed in chicken DT40 cells by equilibrium competitive binding assay


Nat Chem Biol 5: 631-9 (2009)


Article DOI: 10.1038/nchembio.195
BindingDB Entry DOI: 10.7270/Q2C53M27
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/an/a 0.210n/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Displacement of [3H]IP3 from rat recombinant IP3R1 binding core residue (224-604) expressed in chicken DT40 cells by equilibrium competitive binding ...


Nat Chem Biol 5: 631-9 (2009)


Article DOI: 10.1038/nchembio.195
BindingDB Entry DOI: 10.7270/Q2C53M27
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/an/an/a 24.8n/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Activity at rat IP3 type 1 receptor expressed in DT40 cell assessed as calcium ion mobilization


J Med Chem 49: 5750-8 (2006)


Article DOI: 10.1021/jm060310d
BindingDB Entry DOI: 10.7270/Q2BK1D4Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inositol-trisphosphate 3-kinase A


(Rattus norvegicus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/a 4.37E+4n/an/an/an/an/an/a



Pohang University of Science & Technology

Curated by ChEMBL


Assay Description
Binding affinity of the compound against recombinant plasmid rat brain IP3K by overexpressing in E. coli


Bioorg Med Chem Lett 13: 2981-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00629-2
BindingDB Entry DOI: 10.7270/Q2FQ9W02
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inositol-trisphosphate 3-kinase A


(Rattus norvegicus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Pohang University of Science & Technology

Curated by ChEMBL


Assay Description
Binding affinity of the compound against recombinant plasmid rat brain IP3K by overexpressing in E. coli


Bioorg Med Chem Lett 13: 2981-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00629-2
BindingDB Entry DOI: 10.7270/Q2FQ9W02
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Type 1 InsP3 receptor isoform S2


(Sus scrofa)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/a 0n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined by its ability to displace specifically bound Inositol 1,4,5-trisphosphate receptor from purified porcine...


Bioorg Med Chem Lett 5: 831-834 (1995)


Article DOI: 10.1016/0960-894X(95)00120-I
BindingDB Entry DOI: 10.7270/Q2ST7PTQ
More data for this
Ligand-Target Pair
Inositol-trisphosphate 3-kinase A


(Rattus norvegicus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



Pohang University of Science & Technology

Curated by ChEMBL


Assay Description
Binding affinity of the compound against recombinant plasmid rat brain IP3K by overexpressing in E. coli


Bioorg Med Chem Lett 13: 2981-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00629-2
BindingDB Entry DOI: 10.7270/Q2FQ9W02
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inositol 1,4,5-trisphosphate binding protein


(Rattus norvegicus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of specific [3H]Ins(1,4,5)P3 binding to Inositol 1,4,5-trisphosphate receptor in rat cerebellar membranes.


Bioorg Med Chem Lett 6: 2197-2200 (1996)


Article DOI: 10.1016/0960-894X(96)00399-X
BindingDB Entry DOI: 10.7270/Q25B030V
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate binding protein


(Rattus norvegicus)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of specific [3H]Ins(1,4,5)P3 binding to Inositol 1,4,5-trisphosphate receptor in rat cerebellar membranes.


Bioorg Med Chem Lett 6: 2197-2200 (1996)


Article DOI: 10.1016/0960-894X(96)00399-X
BindingDB Entry DOI: 10.7270/Q25B030V
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor


(Homo sapiens)
BDBM50075183
PNG
(1,4,5-Insp3 | 1D-myo-inositol 1,4,5-triphosphate |...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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Article
n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Ins(1,4,5)P3 receptor in swiss 3T3 cells


Bioorg Med Chem Lett 5: 1225-1230 (1995)


Article DOI: 10.1016/0960-894X(95)00200-D
BindingDB Entry DOI: 10.7270/Q21836F4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)