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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with Target = 'Inositol 1,4,5-trisphosphate receptor type 3'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Inositol 1,4,5-trisphosphate receptor type 3


(Bos taurus)
BDBM50132166
PNG
(1,2,4,5-InsP4 | CHEMBL100498 | Phosphoric acid mon...)
Show SMILES OC1C(OP(O)(O)=O)C(OP(O)(O)=O)C(O)C(OP(O)(O)=O)C1OP(O)(O)=O
Show InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
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26.4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]Ins(1,4,5)P3 from membranes prepared from bovine adrenal corticles


Bioorg Med Chem Lett 3: 1505-1510 (1993)


Article DOI: 10.1016/S0960-894X(00)80007-4
BindingDB Entry DOI: 10.7270/Q27M08F4
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor


(Homo sapiens)
BDBM50075651
PNG
(1D-myo-inositol 1,3,4,5-tetrakis(dihydrogen phosph...)
Show SMILES O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Bergische Universität Wuppertal

Curated by ChEMBL


Assay Description
Inhibition of Ins(1,3,4,5)P4-PtdIns(3,4,5)P3-specific receptor from Pig cerebellum membrane


J Med Chem 42: 1262-73 (1999)


Article DOI: 10.1021/jm981113k
BindingDB Entry DOI: 10.7270/Q2CF9P8S
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor


(Homo sapiens)
BDBM50075647
PNG
(CHEMBL283791 | Phosphoric acid mono-((1R,2S,3R,4S,...)
Show SMILES O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4+,5-,6-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



Bergische Universität Wuppertal

Curated by ChEMBL


Assay Description
Inhibition of Ins(1,3,4,5)P4-PtdIns(3,4,5)P3-specific receptor from Pig cerebellum membrane


J Med Chem 42: 1262-73 (1999)


Article DOI: 10.1021/jm981113k
BindingDB Entry DOI: 10.7270/Q2CF9P8S
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 3


(Bos taurus)
BDBM50069314
PNG
(CHEMBL346769 | D-MYO-INOSITOL 1,2,4,5-TETRAKISPHOS...)
Show SMILES O[C@H]1[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O
Show InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4-,5-,6+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Pohang University of Science & Technology

Curated by ChEMBL


Assay Description
Binding affinity towards Inositol 1,4,5-trisphosphate receptor was evaluated by the standard competitive binding assay using 1.25 nM [3H]-D-I(1,4,5)P...


Bioorg Med Chem Lett 8: 659-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00081-x
BindingDB Entry DOI: 10.7270/Q28051SQ
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor


(Homo sapiens)
BDBM50075648
PNG
((1R,3S,4R,6R)-4,5,6-trihydroxy-2-methyl-2,3-bis(ph...)
Show SMILES C[C@@]1(OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C7H17O15P3/c1-7(22-25(17,18)19)5(20-23(11,12)13)3(9)2(8)4(10)6(7)21-24(14,15)16/h2-6,8-10H,1H3,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t2-,3-,4-,5+,6-,7-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Bergische Universität Wuppertal

Curated by ChEMBL


Assay Description
Inhibition of Ins(1,3,4,5)P4-PtdIns(3,4,5)P3-specific receptor from Pig cerebellum membrane


J Med Chem 42: 1262-73 (1999)


Article DOI: 10.1021/jm981113k
BindingDB Entry DOI: 10.7270/Q2CF9P8S
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor


(Homo sapiens)
BDBM50075649
PNG
(1D-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosph...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1
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n/an/a 430n/an/an/an/an/an/a



Bergische Universität Wuppertal

Curated by ChEMBL


Assay Description
Inhibition of Ins(1,3,4,5)P4-PtdIns(3,4,5)P3-specific receptor from Pig cerebellum membrane


J Med Chem 42: 1262-73 (1999)


Article DOI: 10.1021/jm981113k
BindingDB Entry DOI: 10.7270/Q2CF9P8S
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 3


(Bos taurus)
BDBM50069313
PNG
(CHEMBL158474 | Phosphoric acid mono-((1S,2S,3R,4S,...)
Show SMILES O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4-,5-,6+/m0/s1
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n/an/a 598n/an/an/an/an/an/a



Pohang University of Science & Technology

Curated by ChEMBL


Assay Description
Binding affinity towards Inositol 1,4,5-trisphosphate receptor was evaluated by the standard competitive binding assay using 1.25 nM [3H]-D-I(1,4,5)P...


Bioorg Med Chem Lett 8: 659-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00081-x
BindingDB Entry DOI: 10.7270/Q28051SQ
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor


(Homo sapiens)
BDBM50075650
PNG
(1D-myo-inositol 3,4,5,6-tetrakisphosphate | 1L-myo...)
Show SMILES O[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1
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PubMed
n/an/a 620n/an/an/an/an/an/a



Bergische Universität Wuppertal

Curated by ChEMBL


Assay Description
Inhibition of Ins(1,3,4,5)P4-PtdIns(3,4,5)P3-specific receptor from Pig cerebellum membrane


J Med Chem 42: 1262-73 (1999)


Article DOI: 10.1021/jm981113k
BindingDB Entry DOI: 10.7270/Q2CF9P8S
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 3


(Bos taurus)
BDBM50082885
PNG
(CHEMBL144954 | Phosphoric acid mono-((1R,2R,3S,4R,...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](C[C@@H]1OP(O)(O)=O)OP(O)(O)=O
Show InChI InChI=1S/C6H15O14P3/c7-4-2(18-21(9,10)11)1-3(19-22(12,13)14)6(5(4)8)20-23(15,16)17/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t2-,3+,4-,5-,6-/m0/s1
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n/an/a 1.00E+3n/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 type 3


(Bos taurus)
BDBM50082887
PNG
(CHEMBL18162 | Phosphoric acid mono-((1R,2S,3S,4R,5...)
Show SMILES O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](F)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H14FO14P3/c7-1-4(19-22(10,11)12)2(8)3(9)6(21-24(16,17)18)5(1)20-23(13,14)15/h1-6,8-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4-,5+,6+/m0/s1
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n/an/a 2.00E+3n/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 type 3


(Bos taurus)
BDBM50082886
PNG
(CHEMBL355920 | Phosphoric acid mono-((1R,2R,3R,4R,...)
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 3.00E+3n/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 type 3


(Bos taurus)
BDBM50082888
PNG
(CHEMBL278700 | Phosphoric acid mono-((1R,3R,4R)-3,...)
Show SMILES OP(O)(=O)O[C@@H]1CC[C@@H](OP(O)(O)=O)[C@@H](C1)OP(O)(O)=O
Show InChI InChI=1S/C6H15O12P3/c7-19(8,9)16-4-1-2-5(17-20(10,11)12)6(3-4)18-21(13,14)15/h4-6H,1-3H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)/t4-,5-,6-/m1/s1
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n/an/a 3.90E+3n/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 type 3


(Bos taurus)
BDBM50082889
PNG
(CHEMBL145009 | Phosphoric acid mono-((1R,2S,3S,4R,...)
Show SMILES N[C@H]1[C@H](OP(O)(O)=O)[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C6H16NO14P3/c7-1-4(19-22(10,11)12)2(8)3(9)6(21-24(16,17)18)5(1)20-23(13,14)15/h1-6,8-9H,7H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4-,5+,6+/m0/s1
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n/an/a 5.00E+3n/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 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)
BDBM50078574
PNG
(CHEMBL46273 | inositol 1,4,5-trisphosphate analogu...)
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)OCCCNC(=O)Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccccc23)c1
Show InChI InChI=1S/C30H32NO21P3/c32-14-6-8-18-20(12-14)48-21-13-15(7-9-19(21)30(18)17-5-2-1-4-16(17)28(36)49-30)47-29(37)31-10-3-11-46-55(44,45)52-25-22(33)23(34)26(50-53(38,39)40)27(24(25)35)51-54(41,42)43/h1-2,4-9,12-13,22-27,32-35H,3,10-11H2,(H,31,37)(H,44,45)(H2,38,39,40)(H2,41,42,43)/t22-,23+,24+,25-,26-,27-,30?/m1/s1
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n/an/an/a 188n/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


(Homo sapiens)
BDBM50078572
PNG
(CHEMBL172534 | CHEMBL297496 | {4-[(4-Dimethylamino...)
Show SMILES CN(C)c1ccc(cc1)[C+](c1ccc(cc1)N(C)C)c1ccc(cc1)C(=O)NCCCOP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1O
Show InChI InChI=1S/C33H44N3O16P3/c1-35(2)24-14-10-21(11-15-24)26(22-12-16-25(17-13-22)36(3)4)20-6-8-23(9-7-20)33(40)34-18-5-19-49-55(47,48)52-30-27(37)28(38)31(50-53(41,42)43)32(29(30)39)51-54(44,45)46/h6-17,27-32,37-39H,5,18-19H2,1-4H3,(H5-,34,40,41,42,43,44,45,46,47,48)/p+1
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n/an/an/a 1.20n/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


(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


(Homo sapiens)
BDBM50279840
PNG
((D)-2,2-difluoro-2-deoxy-myo-inositol 1,4,5-tripho...)
Show SMILES OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(O)C(F)(F)C1OP([O-])([O-])=O
Show InChI InChI=1S/C6H13F2O14P3/c7-6(8)4(10)3(21-24(14,15)16)2(20-23(11,12)13)1(9)5(6)22-25(17,18)19/h1-5,9-10H,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/p-6
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n/an/an/an/a 210n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its effective dose to inhibit the calcium release as a measure of affinity for Ins(1,4,5)P3 receptor


Bioorg Med Chem Lett 1: 705-710 (1991)


Article DOI: 10.1016/S0960-894X(01)81052-0
BindingDB Entry DOI: 10.7270/Q2348KV6
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor


(Homo sapiens)
BDBM50078573
PNG
(CHEMBL297235 | Phosphoric acid 3-amino-propyl este...)
Show SMILES NCCCOP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O
Show InChI InChI=1S/C9H22NO15P3/c10-2-1-3-22-28(20,21)25-7-4(11)5(12)8(23-26(14,15)16)9(6(7)13)24-27(17,18)19/h4-9,11-13H,1-3,10H2,(H,20,21)(H2,14,15,16)(H2,17,18,19)/t4-,5+,6+,7-,8-,9-/m1/s1
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n/an/an/a 1.12E+3n/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