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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Inositol 1,4,5-trisphosphate receptor type 1' and Ligand = 'BDBM50111932'   
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


(Homo sapiens (Human))		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 |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
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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)


BindingDB Entry DOI: 10.7270/Q2HX1C0H
More data for this
Ligand-Target Pair