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Compile Data Set for Download or QSAR

Found 10 hits of kd data for polymerid = 50001760   
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


(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)
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)
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)
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 170n/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)
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)
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)
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 2.60E+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)
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


(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 8.40E+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