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Compile Data Set for Download or QSAR

Found 95 hits Enz. Inhib. hit(s) with Target = 'Inositol 1,4,5-trisphosphate receptor'   
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)
BDBM50211666
PNG
(CHEMBL1161456)
Show SMILES OC1CC(OP(O)(O)=O)C(O)C(OP(O)(O)=O)C1OP(O)(O)=O
Show InChI InChI=1S/C6H15O14P3/c7-2-1-3(18-21(9,10)11)4(8)6(20-23(15,16)17)5(2)19-22(12,13)14/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)
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2.92E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit Inositol phosphorylation


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)
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)
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 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)
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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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)
BDBM50111931
PNG
(CHEMBL434103 | Phosphoric acid 3-(4-pyren-1-yl-but...)
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)CCCc1ccc2ccc3cccc4ccc1c2c34
Show InChI InChI=1S/C29H36NO16P3/c31-21(7-2-4-16-8-9-19-11-10-17-5-1-6-18-12-13-20(16)23(19)22(17)18)30-14-3-15-43-49(41,42)46-27-24(32)25(33)28(44-47(35,36)37)29(26(27)34)45-48(38,39)40/h1,5-6,8-13,24-29,32-34H,2-4,7,14-15H2,(H,30,31)(H,41,42)(H2,35,36,37)(H2,38,39,40)/t24-,25+,26+,27-,28-,29-/m1/s1
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n/an/an/a 140n/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
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)
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
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)
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)
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 1.50E+3n/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
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 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
Inositol 1,4,5-trisphosphate receptor


(Homo sapiens)
BDBM50111928
PNG
(CHEMBL169923 | Phosphoric acid 3-[(naphthalene-1-c...)
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)c1cccc2ccccc12
Show InChI InChI=1S/C20H28NO16P3/c22-14-15(23)18(35-38(26,27)28)19(36-39(29,30)31)16(24)17(14)37-40(32,33)34-10-4-9-21-20(25)13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8,14-19,22-24H,4,9-10H2,(H,21,25)(H,32,33)(H2,26,27,28)(H2,29,30,31)/t14-,15+,16+,17-,18-,19-/m1/s1
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n/an/an/a 160n/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
Inositol 1,4,5-trisphosphate receptor


(Homo sapiens)
BDBM50111932
PNG
(CHEMBL369479 | inositol 1,4,5-Trisphosphate analog...)
Show SMILES CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCCOP(O)(=O)O[C@@H]3[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]3O)c3ccc(cc3oc2c1)=[N+](C)C
Show InChI InChI=1S/C34H42N3O19P3/c1-36(2)18-7-10-21-24(15-18)53-25-16-19(37(3)4)8-11-22(25)26(21)20-9-6-17(14-23(20)34(42)43)33(41)35-12-5-13-52-59(50,51)56-30-27(38)28(39)31(54-57(44,45)46)32(29(30)40)55-58(47,48)49/h6-11,14-16,27-32,38-40H,5,12-13H2,1-4H3,(H6-,35,41,42,43,44,45,46,47,48,49,50,51)/t27-,28+,29+,30-,31-,32-/m1/s1
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n/an/an/a 620n/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
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


(Homo sapiens)
BDBM50111929
PNG
(CHEMBL352326 | Phosphoric acid 3-{4-[bis-(4-dimeth...)
Show SMILES CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)C(=O)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/C33H46N3O16P3/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/h6-17,26-32,37-39H,5,18-19H2,1-4H3,(H,34,40)(H,47,48)(H2,41,42,43)(H2,44,45,46)/t27-,28+,29+,30-,31-,32-/m1/s1
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n/an/an/a 3.20E+3n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50184323
PNG
(CHEMBL379040 | phosphoric acid mono-{(2R,3R,4R,5R,...)
Show SMILES OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C15H25N2O20P3/c18-3-5-9(12(37-40(29,30)31)13(32-5)17-2-1-7(20)16-15(17)22)34-14-8(21)11(36-39(26,27)28)10(6(4-19)33-14)35-38(23,24)25/h1-2,5-6,8-14,18-19,21H,3-4H2,(H,16,20,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1
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n/an/an/an/a 4.60n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50184324
PNG
(CHEMBL383049 | phosphoric acid mono-{(2R,3R,4R,5S,...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](C[C@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]2O)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C17H28N5O17P3/c18-15-10-16(20-4-19-15)22(5-21-10)17-12(37-40(26,27)28)6(8(2-23)36-17)1-7-11(25)14(39-42(32,33)34)13(9(3-24)35-7)38-41(29,30)31/h4-9,11-14,17,23-25H,1-3H2,(H2,18,19,20)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)/t6-,7-,8-,9-,11+,12-,13-,14-,17-/m1/s1
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n/an/an/an/a 4n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50184326
PNG
(CHEMBL380941 | phosphoric acid mono-[(2R,3R,4R,5S,...)
Show SMILES OC[C@H]1O[C@H](CCCOP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C9H21O15P3/c10-4-6-8(23-26(15,16)17)9(24-27(18,19)20)7(11)5(22-6)2-1-3-21-25(12,13)14/h5-11H,1-4H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t5-,6-,7+,8-,9-/m1/s1
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n/an/an/an/a 213n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50184329
PNG
(CHEMBL383659 | phosphoric acid mono-((2R,3R,4R,5S,...)
Show SMILES OC[C@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C7H17O15P3/c8-1-3-6(21-24(13,14)15)7(22-25(16,17)18)5(9)4(20-3)2-19-23(10,11)12/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t3-,4+,5+,6-,7-/m1/s1
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n/an/an/an/a 1.08E+3n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50184325
PNG
(2-[5-(6-amino-9H-9-purinyl)-2-hydroxymethyl-4-oxyp...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]2O)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1
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n/an/an/an/a 2.10n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50184328
PNG
(CHEMBL204903 | phosphoric acid mono-[(2R,3R,4R,5S,...)
Show SMILES OC[C@H]1O[C@@H](CCOP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C8H19O15P3/c9-3-5-7(22-25(14,15)16)8(23-26(17,18)19)6(10)4(21-5)1-2-20-24(11,12)13/h4-10H,1-3H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t4-,5+,6-,7+,8+/m0/s1
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n/an/an/an/a 2.04E+3n/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
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)
BDBM50184327
PNG
(CHEMBL205303 | phosphoric acid mono-[(2R,3R,4R,5S,...)
Show SMILES OC[C@H]1O[C@@H](CCCOP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C9H21O15P3/c10-4-6-8(23-26(15,16)17)9(24-27(18,19)20)7(11)5(22-6)2-1-3-21-25(12,13)14/h5-11H,1-4H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t5-,6+,7-,8+,9+/m0/s1
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n/an/an/an/a 4.43E+3n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50184331
PNG
(CHEMBL204253 | phosphoric acid mono-((2R,3R,4R,5S,...)
Show SMILES OC[C@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C7H17O15P3/c8-1-3-6(21-24(13,14)15)7(22-25(16,17)18)5(9)4(20-3)2-19-23(10,11)12/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t3-,4-,5+,6-,7-/m1/s1
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n/an/an/an/a 394n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50184332
PNG
(CHEMBL382185 | phosphoric acid mono-{(2R,3R,4R,5S,...)
Show SMILES OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1C[C@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C16H27N2O19P3/c19-4-8-6(12(35-38(24,25)26)15(34-8)18-2-1-10(21)17-16(18)23)3-7-11(22)14(37-40(30,31)32)13(9(5-20)33-7)36-39(27,28)29/h1-2,6-9,11-15,19-20,22H,3-5H2,(H,17,21,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t6-,7-,8-,9-,11+,12-,13-,14-,15-/m1/s1
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n/an/an/an/a 11.3n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50184330
PNG
(CHEMBL205008 | phosphoric acid mono-[(2R,3R,4R,5S,...)
Show SMILES OC[C@H]1O[C@H](CCOP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
Show InChI InChI=1S/C8H19O15P3/c9-3-5-7(22-25(14,15)16)8(23-26(17,18)19)6(10)4(21-5)1-2-20-24(11,12)13/h4-10H,1-3H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t4-,5-,6+,7-,8-/m1/s1
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n/an/an/an/a 49.2n/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
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)
BDBM50184325
PNG
(2-[5-(6-amino-9H-9-purinyl)-2-hydroxymethyl-4-oxyp...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]2O)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1
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n/an/an/an/a 1.5n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50323704
PNG
(CHEMBL1213158)
Show SMILES O[C@H]1[C@@H](OCCNC(=O)NCCO[C@@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]2OP(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/C17H40N2O31P6/c20-5-9(11(45-51(25,26)27)7(22)15(49-55(37,38)39)13(5)47-53(31,32)33)43-3-1-18-17(24)19-2-4-44-10-6(21)14(48-54(34,35)36)16(50-56(40,41)42)8(23)12(10)46-52(28,29)30/h5-16,20-23,37-39,55H,1-4H2,(H2,18,19,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,40,41,42)/t5-,6-,7-,8-,9+,10+,11-,12-,13+,14+,15+,16+/m0/s1
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n/an/an/an/a 2.70n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50323705
PNG
(CHEMBL1213159)
Show SMILES O[C@H]1[C@@H](OCCNC(=O)OCCOCCOCCOCCOCCOCCOC(=O)NCCO[C@@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]2OP(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/C30H64N2O39P6/c33-17-21(23(66-72(39,40)41)19(35)27(70-76(51,52)53)25(17)68-74(45,46)47)62-3-1-31-29(37)64-15-13-60-11-9-58-7-5-57-6-8-59-10-12-61-14-16-65-30(38)32-2-4-63-22-18(34)26(69-75(48,49)50)28(71-77(54,55)56)20(36)24(22)67-73(42,43)44/h17-28,33-36,51-53,76H,1-16H2,(H,31,37)(H,32,38)(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)(H2,54,55,56)/t17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+/m0/s1
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n/an/an/an/a 4.90n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50323706
PNG
(CHEMBL1212943)
Show SMILES O[C@@H]1[C@H](OCCNC(=O)NCCO[C@@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]2OP(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/C17H40N2O31P6/c20-5-9(11(45-51(25,26)27)7(22)15(49-55(37,38)39)13(5)47-53(31,32)33)43-3-1-18-17(24)19-2-4-44-10-6(21)14(48-54(34,35)36)16(50-56(40,41)42)8(23)12(10)46-52(28,29)30/h5-16,20-23,37-39,55H,1-4H2,(H2,18,19,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,40,41,42)/t5-,6+,7-,8+,9+,10-,11-,12+,13+,14-,15+,16-/m1/s1
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n/an/an/an/a 5n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50323707
PNG
(CHEMBL1213160)
Show SMILES O[C@H]1[C@@H](OCCNC(=O)NCCO[C@@H]2[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)O)[C@@H](OP(O)(O)=O)[C@@H]2OP(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/C17H42N2O37P8/c20-5-7(8(49-57(23,24)25)6(21)10(51-59(29,30)31)9(5)50-58(26,27)28)47-3-1-18-17(22)19-2-4-48-11-12(52-60(32,33)34)14(54-62(38,39)40)16(56-64(44,45)46)15(55-63(41,42)43)13(11)53-61(35,36)37/h5-16,20-21,44-46,64H,1-4H2,(H2,18,19,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)(H2,41,42,43)/t5-,6-,7+,8-,9+,10+,11-,12+,13-,14-,15+,16+/m0/s1
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n/an/an/an/a 5n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50323708
PNG
(CHEMBL1213161)
Show SMILES O[C@H]1[C@H](O)[C@@H](O)[C@@H](OCCNC(=O)NCCO[C@@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C17H35N2O22P3/c20-5-6(21)8(23)12(9(24)7(5)22)37-3-1-18-17(27)19-2-4-38-13-10(25)15(40-43(31,32)33)16(41-44(34,35)36)11(26)14(13)39-42(28,29)30/h5-16,20-26H,1-4H2,(H2,18,19,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)/t5-,6-,7+,8+,9-,10-,11-,12+,13+,14-,15+,16+/m0/s1
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n/an/an/an/a 21n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50323709
PNG
(CHEMBL1213163)
Show SMILES O[C@H]1[C@@H](OCCNC(=O)C23CC4CC(CC(C4)C2)C3)[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/C19H34NO16P3/c21-12-14(33-2-1-20-18(23)19-6-9-3-10(7-19)5-11(4-9)8-19)15(34-37(24,25)26)13(22)17(36-39(30,31)32)16(12)35-38(27,28)29/h9-17,21-22H,1-8H2,(H,20,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t9?,10?,11?,12-,13-,14+,15-,16+,17+,19?/m0/s1
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n/an/an/an/a 30n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50323710
PNG
((1R,2R,3S,4R,6S)-3,6-dihydroxycyclohexane-1,2,4-tr...)
Show SMILES O[C@H]1C[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/C6H15O14P3/c7-2-1-3(18-21(9,10)11)4(8)6(20-23(15,16)17)5(2)19-22(12,13)14/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/an/an/a 32n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)
BDBM50323711
PNG
((1R,2R,3S,4S,5R,6S)-5-(2-aminoethoxy)-3,6-dihydrox...)
Show SMILES NCCO[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/C8H20NO15P3/c9-1-2-21-5-3(10)7(23-26(15,16)17)8(24-27(18,19)20)4(11)6(5)22-25(12,13)14/h3-8,10-11H,1-2,9H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t3-,4-,5+,6-,7+,8+/m0/s1
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n/an/an/an/a 42n/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
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)
BDBM50184325
PNG
(2-[5-(6-amino-9H-9-purinyl)-2-hydroxymethyl-4-oxyp...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]2O)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1
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n/an/an/a 1.26n/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
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