Compile Data Set for Download or QSAR

Found 10 hits of kd data for polymerid = 50001760   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Inositol 1,4,5-trisphosphate receptor type 1 (Homo sapiens (Human))	BDBM50078572 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HX1C0H
					More data for this Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1 (Homo sapiens (Human))	BDBM50111931 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	140	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HX1C0H
					More data for this Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1 (Homo sapiens (Human))	BDBM50111931 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	140	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HX1C0H
					More data for this Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1 (Homo sapiens (Human))	BDBM50111928 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	160	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HX1C0H
					More data for this Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1 (Homo sapiens (Human))	BDBM50111928 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	160	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HX1C0H
					More data for this Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1 (Homo sapiens (Human))	BDBM50075183 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	n/a	260	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HX1C0H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Inositol 1,4,5-trisphosphate receptor type 1 (Homo sapiens (Human))	BDBM50111932 (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 |wU:39.40,28.28,29.30,31.32,wD:33.34,45.47,(21.01,-12.39,;19.67,-11.64,;18.34,-12.41,;19.66,-10.1,;18.32,-9.33,;18.3,-7.8,;19.63,-7.03,;19.63,-5.49,;18.28,-4.74,;16.95,-5.51,;15.61,-4.74,;15.61,-3.2,;16.93,-2.43,;18.27,-3.18,;19.09,-2.22,;20.61,-1.59,;18.68,-.77,;14.27,-2.45,;14.26,-.91,;12.94,-3.22,;11.6,-2.46,;10.28,-3.24,;8.94,-2.47,;7.61,-3.25,;6.07,-3.25,;6.07,-1.71,;6.07,-4.79,;4.58,-3.66,;3.24,-4.43,;1.91,-3.65,;1.91,-2.11,;.59,-4.43,;-.75,-3.66,;.59,-5.97,;-.75,-6.74,;-2.24,-7.14,;-3.78,-7.13,;-2.24,-8.68,;-2.64,-5.65,;1.91,-6.73,;1.91,-8.27,;1.91,-9.81,;3.45,-9.81,;1.89,-11.35,;.37,-9.81,;3.24,-5.97,;4.58,-6.74,;20.93,-4.71,;20.93,-3.16,;22.22,-2.4,;23.57,-3.15,;23.59,-4.69,;22.27,-5.46,;22.29,-7.01,;20.96,-7.79,;20.98,-9.32,;24.9,-2.36,;26.24,-3.13,;24.88,-.82,)| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	620	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HX1C0H
					More data for this Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1 (Homo sapiens (Human))	BDBM50078573 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HX1C0H
					More data for this Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1 (Homo sapiens (Human))	BDBM50111929 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HX1C0H
					More data for this Ligand-Target Pair
Inositol 1,4,5-trisphosphate receptor type 1 (Homo sapiens (Human))	BDBM50111929 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HX1C0H
					More data for this Ligand-Target Pair