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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 273 entry = 50047254   
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
Insulin receptor


(Homo sapiens (Human))
BDBM50315887
PNG
((1s,3s)-3-(8-amino-1-(2-phenylquinolin-7-yl)imidaz...)
Show SMILES C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12 |r,wU:1.1,4.6,wD:1.0,(18.42,-37.26,;17.1,-36.49,;16.31,-37.82,;17.79,-35.11,;16.41,-34.42,;15.72,-35.8,;15.93,-32.97,;16.83,-31.71,;15.91,-30.47,;16.38,-29.01,;15.35,-27.88,;15.81,-26.41,;17.32,-26.08,;17.78,-24.62,;19.27,-24.29,;20.31,-25.42,;19.85,-26.89,;18.35,-27.21,;17.89,-28.68,;21.81,-25.09,;22.85,-26.23,;24.35,-25.9,;24.82,-24.43,;23.77,-23.29,;22.27,-23.63,;14.45,-30.96,;13.11,-30.19,;13.11,-28.65,;11.78,-30.96,;11.78,-32.51,;13.12,-33.28,;14.46,-32.5,)|
Show InChI InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC sid
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n/an/a 16n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length insulin receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 ...


Bioorg Med Chem Lett 26: 2057-64 (2016)


BindingDB Entry DOI: 10.7270/Q29K4D4J
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50157628
PNG
(CHEMBL3786167)
Show SMILES CC(=O)N1CCN(CC1)[C@H]1C[C@H](C1)n1cc(-c2cccc(OC[C@@H]3CCCO3)c2F)c2c(N)ncnc12 |r,wD:11.14,23.24,9.9,(4.28,-11.46,;5,-10.46,;6.22,-10.59,;4.36,-9.06,;2.83,-8.9,;2.2,-7.5,;3.1,-6.26,;4.64,-6.41,;5.27,-7.81,;2.74,-4.76,;3.54,-3.45,;2.24,-2.7,;1.42,-3.96,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.23,2.7,;3.76,2.91,;4.33,4.34,;3.38,5.55,;1.86,5.34,;.91,6.55,;1.49,7.98,;.54,9.2,;-.98,9.12,;-1.51,10.57,;-.3,11.52,;.98,10.66,;1.29,3.91,;.07,3.74,;.3,.77,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,)|
Show InChI InChI=1/C27H33FN6O3/c1-17(35)32-7-9-33(10-8-32)18-12-19(13-18)34-14-22(24-26(29)30-16-31-27(24)34)21-5-2-6-23(25(21)28)37-15-20-4-3-11-36-20/h2,5-6,14,16,18-20H,3-4,7-13,15H2,1H3,(H2,29,30,31)/t18-,19+,20-/s2
PDB
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KEGG

UniProtKB/SwissProt

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n/an/a 102n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length insulin receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 ...


Bioorg Med Chem Lett 26: 2057-64 (2016)


BindingDB Entry DOI: 10.7270/Q29K4D4J
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50156383
PNG
(CHEMBL3785951)
Show SMILES CC(=O)N1CCN(CC1)[C@H]1C[C@H](C1)n1cc(-c2cc(OC[C@@H]3CCCO3)ccc2F)c2c(N)ncnc12 |r,wU:21.22,wD:11.14,9.9,(4.28,-11.46,;5,-10.46,;6.22,-10.59,;4.36,-9.06,;2.83,-8.9,;2.2,-7.5,;3.1,-6.26,;4.64,-6.41,;5.27,-7.81,;2.74,-4.76,;3.54,-3.45,;2.24,-2.7,;1.42,-3.96,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.23,2.7,;3.76,2.91,;4.33,4.34,;5.86,4.56,;6.43,5.99,;7.96,6.21,;9.01,5.1,;10.39,5.78,;10.17,7.31,;8.66,7.57,;3.38,5.55,;1.86,5.34,;1.29,3.91,;.07,3.74,;.3,.77,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,)|
Show InChI InChI=1/C27H33FN6O3/c1-17(35)32-6-8-33(9-7-32)18-11-19(12-18)34-14-23(25-26(29)30-16-31-27(25)34)22-13-20(4-5-24(22)28)37-15-21-3-2-10-36-21/h4-5,13-14,16,18-19,21H,2-3,6-12,15H2,1H3,(H2,29,30,31)/t18-,19+,21-/s2
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
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n/an/a 166n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length insulin receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 ...


Bioorg Med Chem Lett 26: 2057-64 (2016)


BindingDB Entry DOI: 10.7270/Q29K4D4J
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50158429
PNG
(CHEMBL3785500)
Show SMILES Nc1ncnc2n(cc(-c3cccc(OCC45CCC(CC4)O5)c3)c12)[C@@H]1C[C@H](CN2CCC2)C1 |r,wD:25.29,27.32,(-1.03,2.79,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.23,2.7,;3.76,2.92,;4.34,4.35,;3.39,5.56,;1.86,5.34,;.91,6.56,;1.49,7.99,;.54,9.2,;-.78,8.6,;-1.87,9.66,;-1.5,11.15,;-.02,11.55,;1.07,10.5,;-.08,10.34,;1.29,3.91,;.3,.77,;2.24,-2.7,;3.54,-3.45,;2.74,-4.76,;3.1,-6.26,;4.58,-6.69,;5.27,-8.03,;6.62,-7.29,;5.88,-5.94,;1.42,-3.96,)|
Show InChI InChI=1/C27H33N5O2/c28-25-24-23(19-3-1-4-22(13-19)33-16-27-7-5-21(34-27)6-8-27)15-32(26(24)30-17-29-25)20-11-18(12-20)14-31-9-2-10-31/h1,3-4,13,15,17-18,20-21H,2,5-12,14,16H2,(H2,28,29,30)/t18-,20+,21?,27?
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC sid
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PubMed
n/an/a 471n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length insulin receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 ...


Bioorg Med Chem Lett 26: 2057-64 (2016)


BindingDB Entry DOI: 10.7270/Q29K4D4J
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50157879
PNG
(CHEMBL1614712)
Show SMILES [H][C@]1(CN2CCC2)C[C@]([H])(C1)n1cc(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc12 |wD:8.9,1.0,(6.47,-15.11,;5.71,-13.78,;4.93,-15.11,;5.69,-16.44,;5.68,-17.98,;7.22,-17.99,;7.23,-16.45,;5.31,-12.3,;6.81,-11.9,;6.02,-10.55,;7.2,-13.39,;7.59,-10.56,;6.61,-9.37,;7.45,-8.07,;7.04,-6.58,;5.56,-6.19,;5.15,-4.71,;6.24,-3.6,;7.73,-3.99,;8.81,-2.89,;10.15,-3.66,;11.48,-2.89,;12.81,-3.66,;14.12,-2.9,;14.13,-1.36,;12.8,-.59,;11.48,-1.36,;8.13,-5.47,;8.94,-8.47,;10.35,-7.7,;10.34,-6.15,;11.69,-8.46,;11.69,-10.01,;10.35,-10.79,;9.02,-10.01,)|
Show InChI InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)/t20-,22+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PubMed
n/an/a 892n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length insulin receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 ...


Bioorg Med Chem Lett 26: 2057-64 (2016)


BindingDB Entry DOI: 10.7270/Q29K4D4J
More data for this
Ligand-Target Pair