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PubMed code 16970399

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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 1


(Rattus norvegicus)		BDBM50194703
PNG
(5'-Deoxy-5'-phenyladenophostin A)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](Cc2ccccc2)[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/C22H30N5O17P3/c23-19-13-20(25-8-24-19)27(9-26-13)21-18(44-47(36,37)38)15(11(39-21)6-10-4-2-1-3-5-10)41-22-14(29)17(43-46(33,34)35)16(12(7-28)40-22)42-45(30,31)32/h1-5,8-9,11-12,14-18,21-22,28-29H,6-7H2,(H2,23,24,25)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/p-6/t11-,12-,14-,15-,16-,17-,18-,21-,22-/m1/s1
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n/an/an/an/a 2.10n/an/an/an/a



Hokkaido University

Curated by ChEMBL


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

J Med Chem 49: 5750-8 (2006)


Article DOI: 10.1021/jm060310d
BindingDB Entry DOI: 10.7270/Q2BK1D4Q
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50194706
PNG
(5'-deoxy-5'-benzyladenophostin A 2',3'',4''-trisph...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCc2ccccc2)[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/C23H32N5O17P3/c24-20-14-21(26-9-25-20)28(10-27-14)22-19(45-48(37,38)39)16(12(40-22)7-6-11-4-2-1-3-5-11)42-23-15(30)18(44-47(34,35)36)17(13(8-29)41-23)43-46(31,32)33/h1-5,9-10,12-13,15-19,22-23,29-30H,6-8H2,(H2,24,25,26)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)/p-6/t12-,13-,15-,16-,17-,18-,19-,22-,23-/m1/s1
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n/an/an/an/a 2.80n/an/an/an/a



Hokkaido University

Curated by ChEMBL


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

J Med Chem 49: 5750-8 (2006)


Article DOI: 10.1021/jm060310d
BindingDB Entry DOI: 10.7270/Q2BK1D4Q
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


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



Hokkaido University

Curated by ChEMBL


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

J Med Chem 49: 5750-8 (2006)


Article DOI: 10.1021/jm060310d
BindingDB Entry DOI: 10.7270/Q2BK1D4Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Inositol 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
Activity at rat IP3 type 1 receptor expressed in DT40 cell assessed as calcium ion mobilization

J Med Chem 49: 5750-8 (2006)


Article DOI: 10.1021/jm060310d
BindingDB Entry DOI: 10.7270/Q2BK1D4Q
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50194705
PNG
((3S,4R,5R)-5-benzyl-4-{[(2R,3R,4R,5R,6R)-3-hydroxy...)
Show SMILES OC[C@H]1O[C@H](O[C@H]2[C@H](CO[C@@H]2Cc2ccccc2)OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O
Show InChI InChI=1S/C17H27O17P3/c18-7-11-15(33-36(23,24)25)16(34-37(26,27)28)13(19)17(30-11)31-14-10(6-9-4-2-1-3-5-9)29-8-12(14)32-35(20,21)22/h1-5,10-19H,6-8H2,(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)/p-6/t10-,11-,12+,13-,14-,15-,16-,17-/m1/s1
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n/an/an/an/a 53.3n/an/an/an/a



Hokkaido University

Curated by ChEMBL


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

J Med Chem 49: 5750-8 (2006)


Article DOI: 10.1021/jm060310d
BindingDB Entry DOI: 10.7270/Q2BK1D4Q
More data for this
Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1


(Rattus norvegicus)		BDBM50194704
PNG
(5'-deoxy-5'-phenethyladenophostin A 2',3'',4''-tri...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCCc2ccccc2)[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/C24H34N5O17P3/c25-21-15-22(27-10-26-21)29(11-28-15)23-20(46-49(38,39)40)17(13(41-23)8-4-7-12-5-2-1-3-6-12)43-24-16(31)19(45-48(35,36)37)18(14(9-30)42-24)44-47(32,33)34/h1-3,5-6,10-11,13-14,16-20,23-24,30-31H,4,7-9H2,(H2,25,26,27)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)/p-6/t13-,14-,16-,17-,18-,19-,20-,23-,24-/m1/s1
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n/an/an/an/a 2.70n/an/an/an/a



Hokkaido University

Curated by ChEMBL


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

J Med Chem 49: 5750-8 (2006)


Article DOI: 10.1021/jm060310d
BindingDB Entry DOI: 10.7270/Q2BK1D4Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%