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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Inositol 1,4,5-trisphosphate receptor type 1' and Ligand = 'BDBM50323710'   
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)
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
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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Article
PubMed
n/an/an/an/a 32n/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assessed as calcium release from intracellular stores


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
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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Article
PubMed
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)
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
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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Article
PubMed
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)
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
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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PC sid
UniChem

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Article
PubMed
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