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Compile Data Set for Download or QSAR

Found 48 hits of kd for UniProtKB: P29994   
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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50527901
PNG
(CHEMBL4514897)
Show SMILES CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO[C@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1OP(O)(O)=O |r|
Show InChI InChI=1S/C7H17O15P3.3C6H15N/c1-18-7-6(22-25(15,16)17)4(8)5(21-24(12,13)14)3(20-7)2-19-23(9,10)11;3*1-4-7(5-2)6-3/h3-8H,2H2,1H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17);3*4-6H2,1-3H3/t3-,4+,5-,6-,7+;;;/m1.../s1
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n/an/an/a 0n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Specific binding of [3H]-Ins(1,4,5)P3 to IP3R1 in Wistar rat cerebellar membrane at 30 uM measured after 5 mins by liquid scintillation counting meth...

J Med Chem 63: 5442-5457 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00215
BindingDB Entry DOI: 10.7270/Q2988BGM
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50527900
PNG
(CHEMBL4445052)
Show SMILES CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O |r|
Show InChI InChI=1S/C7H17O15P3.3C6H15N/c1-18-7-6(22-25(15,16)17)5(21-24(12,13)14)4(8)3(20-7)2-19-23(9,10)11;3*1-4-7(5-2)6-3/h3-8H,2H2,1H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17);3*4-6H2,1-3H3/t3-,4-,5+,6-,7+;;;/m1.../s1
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n/an/an/a 0n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Specific binding of [3H]-Ins(1,4,5)P3 to IP3R1 in Wistar rat cerebellar membrane at 30 uM measured after 5 mins by liquid scintillation counting meth...

J Med Chem 63: 5442-5457 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00215
BindingDB Entry DOI: 10.7270/Q2988BGM
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 |r|
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/a 0.140n/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
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 |r|
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/a 0.180n/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
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 |r|
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/a 0.180n/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
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 |r,TLB:16:11:18:17.15.14,16:15:18:10.11.12,THB:14:13:10:17.15.16,14:15:10:18.13.12|
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/a 0.200n/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
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 |r|
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/a 0.200n/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
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)		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 |r|
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/a 0.220n/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
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 |r|
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/a 0.330n/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
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 |r|
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/a 0.360n/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
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 |r|
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/a 0.410n/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
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 |r|
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/a 0.420n/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
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 |r|
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/a 0.450n/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
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 |r|
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/a 0.470n/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
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 |r|
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/a 0.520n/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
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 |r|
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/a 0.860n/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
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 |r|
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/a 0.890n/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
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 |r|
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/a 0.900n/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
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
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 1.40n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method

J Med Chem 63: 5442-5457 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00215
BindingDB Entry DOI: 10.7270/Q2988BGM
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50514586
PNG
(CHEMBL4578747)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@@H]2OP(O)(O)=O)[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O |r|
Show InChI InChI=1S/C12H25O19P3/c1-26-12-11(31-34(23,24)25)7(3(2-13)27-12)28-8-4(14)5(15)9(29-32(17,18)19)10(6(8)16)30-33(20,21)22/h3-16H,2H2,1H3,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)/t3-,4-,5+,6+,7-,8+,9-,10-,11-,12-/m1/s1
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n/an/an/a 1.40n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as dissociation constant by radioligand binding assay

J Med Chem 63: 3238-3251 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01986
BindingDB Entry DOI: 10.7270/Q2VH5S6N
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50514586
PNG
(CHEMBL4578747)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@@H]2OP(O)(O)=O)[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O |r|
Show InChI InChI=1S/C12H25O19P3/c1-26-12-11(31-34(23,24)25)7(3(2-13)27-12)28-8-4(14)5(15)9(29-32(17,18)19)10(6(8)16)30-33(20,21)22/h3-16H,2H2,1H3,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)/t3-,4-,5+,6+,7-,8+,9-,10-,11-,12-/m1/s1
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n/an/an/a 1.40n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as dissociation constant by radioligand binding assay

J Med Chem 63: 3238-3251 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01986
BindingDB Entry DOI: 10.7270/Q2VH5S6N
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 |r,TLB:16:11:18:17.15.14,16:15:18:10.11.12,THB:14:13:10:17.15.16,14:15:10:18.13.12|
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/a 1.63n/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
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)		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 |r|
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/a 2.81n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50514587
PNG
(CHEMBL4483666)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@@H]2OP(O)(O)=O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O |r|
Show InChI InChI=1S/C12H25O19P3/c1-25-12-10(31-34(22,23)24)7(4(2-13)27-12)28-11-6(15)9(30-33(19,20)21)8(5(3-14)26-11)29-32(16,17)18/h4-15H,2-3H2,1H3,(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t4-,5-,6-,7-,8-,9-,10-,11-,12-/m1/s1
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n/an/an/a 3.20n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as dissociation constant by radioligand binding assay

J Med Chem 63: 3238-3251 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01986
BindingDB Entry DOI: 10.7270/Q2VH5S6N
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50514587
PNG
(CHEMBL4483666)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@@H]2OP(O)(O)=O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O |r|
Show InChI InChI=1S/C12H25O19P3/c1-25-12-10(31-34(22,23)24)7(4(2-13)27-12)28-11-6(15)9(30-33(19,20)21)8(5(3-14)26-11)29-32(16,17)18/h4-15H,2-3H2,1H3,(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t4-,5-,6-,7-,8-,9-,10-,11-,12-/m1/s1
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n/an/an/a 3.20n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as dissociation constant by radioligand binding assay

J Med Chem 63: 3238-3251 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01986
BindingDB Entry DOI: 10.7270/Q2VH5S6N
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 |r|
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/a 4.01n/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
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 7.60n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as dissociation constant by radioligand binding assay

J Med Chem 63: 3238-3251 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01986
BindingDB Entry DOI: 10.7270/Q2VH5S6N
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/a 7.60n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as dissociation constant by radioligand binding assay

J Med Chem 63: 3238-3251 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01986
BindingDB Entry DOI: 10.7270/Q2VH5S6N
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 |r,TLB:16:11:18:17.15.14,16:15:18:10.11.12,THB:14:13:10:17.15.16,14:15:10:18.13.12|
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/a 7.62n/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
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 |r|
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/a 7.82n/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
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 8.70n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as dissociation constant by radioligand binding assay

J Med Chem 63: 3238-3251 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01986
BindingDB Entry DOI: 10.7270/Q2VH5S6N
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 8.70n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method

J Med Chem 63: 5442-5457 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00215
BindingDB Entry DOI: 10.7270/Q2988BGM
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 8.70n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as dissociation constant by radioligand binding assay

J Med Chem 63: 3238-3251 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01986
BindingDB Entry DOI: 10.7270/Q2VH5S6N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50527899
PNG
(CHEMBL4475041)
Show SMILES CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.OC[C@H]1O[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O |r|
Show InChI InChI=1S/3C6H15N.C6H15O15P3/c3*1-4-7(5-2)6-3;7-1-2-4(19-22(9,10)11)5(20-23(12,13)14)3(8)6(18-2)21-24(15,16)17/h3*4-6H2,1-3H3;2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t;;;2-,3-,4-,5-,6+/m...1/s1
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n/an/an/a 11n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method

J Med Chem 63: 5442-5457 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00215
BindingDB Entry DOI: 10.7270/Q2988BGM
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50527899
PNG
(CHEMBL4475041)
Show SMILES CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.OC[C@H]1O[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O |r|
Show InChI InChI=1S/3C6H15N.C6H15O15P3/c3*1-4-7(5-2)6-3;7-1-2-4(19-22(9,10)11)5(20-23(12,13)14)3(8)6(18-2)21-24(15,16)17/h3*4-6H2,1-3H3;2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t;;;2-,3-,4-,5-,6+/m...1/s1
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n/an/an/a 11n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method

J Med Chem 63: 5442-5457 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00215
BindingDB Entry DOI: 10.7270/Q2988BGM
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)		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 |r|
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/a 13.5n/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
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 |r|
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/a 17.1n/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
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 |r|
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/a 43.6n/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
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50527902
PNG
(CHEMBL4555037)
Show SMILES CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O |r|
Show InChI InChI=1S/3C6H15N.C6H15O15P3/c3*1-4-7(5-2)6-3;7-1-2-4(19-22(9,10)11)5(20-23(12,13)14)3(8)6(18-2)21-24(15,16)17/h3*4-6H2,1-3H3;2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t;;;2-,3-,4-,5-,6-/m...1/s1
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n/an/an/a 129n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method

J Med Chem 63: 5442-5457 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00215
BindingDB Entry DOI: 10.7270/Q2988BGM
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50527902
PNG
(CHEMBL4555037)
Show SMILES CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O |r|
Show InChI InChI=1S/3C6H15N.C6H15O15P3/c3*1-4-7(5-2)6-3;7-1-2-4(19-22(9,10)11)5(20-23(12,13)14)3(8)6(18-2)21-24(15,16)17/h3*4-6H2,1-3H3;2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t;;;2-,3-,4-,5-,6-/m...1/s1
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n/an/an/a 129n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method

J Med Chem 63: 5442-5457 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00215
BindingDB Entry DOI: 10.7270/Q2988BGM
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50527903
PNG
(CHEMBL4530245)
Show SMILES CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O |r|
Show InChI InChI=1S/C7H17O15P3.3C6H15N/c1-18-7-6(22-25(15,16)17)4(8)5(21-24(12,13)14)3(20-7)2-19-23(9,10)11;3*1-4-7(5-2)6-3/h3-8H,2H2,1H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17);3*4-6H2,1-3H3/t3-,4+,5-,6-,7+;;;/m0.../s1
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n/an/an/a 549n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method

J Med Chem 63: 5442-5457 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00215
BindingDB Entry DOI: 10.7270/Q2988BGM
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50527903
PNG
(CHEMBL4530245)
Show SMILES CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O |r|
Show InChI InChI=1S/C7H17O15P3.3C6H15N/c1-18-7-6(22-25(15,16)17)4(8)5(21-24(12,13)14)3(20-7)2-19-23(9,10)11;3*1-4-7(5-2)6-3/h3-8H,2H2,1H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17);3*4-6H2,1-3H3/t3-,4+,5-,6-,7+;;;/m0.../s1
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n/an/an/a 550n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method

J Med Chem 63: 5442-5457 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00215
BindingDB Entry DOI: 10.7270/Q2988BGM
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50527904
PNG
(CHEMBL4541134)
Show SMILES CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O |r|
Show InChI InChI=1S/C7H17O15P3.3C6H15N/c1-18-7-6(22-25(15,16)17)5(21-24(12,13)14)4(8)3(20-7)2-19-23(9,10)11;3*1-4-7(5-2)6-3/h3-8H,2H2,1H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17);3*4-6H2,1-3H3/t3-,4-,5+,6-,7+;;;/m0.../s1
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n/an/an/a 1.23E+3n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method

J Med Chem 63: 5442-5457 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00215
BindingDB Entry DOI: 10.7270/Q2988BGM
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50527904
PNG
(CHEMBL4541134)
Show SMILES CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O |r|
Show InChI InChI=1S/C7H17O15P3.3C6H15N/c1-18-7-6(22-25(15,16)17)5(21-24(12,13)14)4(8)3(20-7)2-19-23(9,10)11;3*1-4-7(5-2)6-3/h3-8H,2H2,1H3,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17);3*4-6H2,1-3H3/t3-,4-,5+,6-,7+;;;/m0.../s1
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n/an/an/a 1.23E+3n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method

J Med Chem 63: 5442-5457 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00215
BindingDB Entry DOI: 10.7270/Q2988BGM
More data for this
Ligand-Target Pair