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Compile Data Set for Download or QSAR

Found 414 hits with Last Name = 'reddy' and Initial = 'n'   
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
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase


J Med Chem 62: 4851-4883 (2019)


Article DOI: 10.1021/acs.jmedchem.8b00843
BindingDB Entry DOI: 10.7270/Q2F76H0J
More data for this
Ligand-Target Pair
Oxoeicosanoid receptor 1


(Homo sapiens (Human))
BDBM50465693
PNG
(CHEMBL4283608)
Show SMILES C[C@H](CC(O)=O)CC(=O)c1c(CCCCCCc2ccccc2)n(C)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C27H32ClNO3/c1-19(17-26(31)32)16-25(30)27-22-18-21(28)14-15-23(22)29(2)24(27)13-9-4-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-12,14-15,18-19H,3-4,6,9-10,13,16-17H2,1-2H3,(H,31,32)/t19-/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins follow...


J Med Chem 61: 5934-5948 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00154
BindingDB Entry DOI: 10.7270/Q22F7R48
More data for this
Ligand-Target Pair
Oxoeicosanoid receptor 1


(Homo sapiens (Human))
BDBM50465682
PNG
(CHEMBL4287941)
Show SMILES CC(CC(O)=O)CC(=O)c1c(CCCCCCc2ccccc2)n(C)c2ccc(Cl)cc12
Show InChI InChI=1S/C27H32ClNO3/c1-19(17-26(31)32)16-25(30)27-22-18-21(28)14-15-23(22)29(2)24(27)13-9-4-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-12,14-15,18-19H,3-4,6,9-10,13,16-17H2,1-2H3,(H,31,32)
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n/an/a 0.280n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins follow...


J Med Chem 61: 5934-5948 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00154
BindingDB Entry DOI: 10.7270/Q22F7R48
More data for this
Ligand-Target Pair
Oxoeicosanoid receptor 1


(Homo sapiens (Human))
BDBM50465685
PNG
(CHEMBL4281149)
Show SMILES C[C@H](CC(O)=O)CC(=O)c1c([C@@H](O)CCCCCc2ccccc2)n(C)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C27H32ClNO4/c1-18(16-25(32)33)15-24(31)26-21-17-20(28)13-14-22(21)29(2)27(26)23(30)12-8-4-7-11-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,17-18,23,30H,4,7-8,11-12,15-16H2,1-2H3,(H,32,33)/t18-,23-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins follow...


J Med Chem 61: 5934-5948 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00154
BindingDB Entry DOI: 10.7270/Q22F7R48
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559322
PNG
(CHEMBL4787382)
Show SMILES C[C@H](Nc1nc(N)nc(C)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 0.890n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50168472
PNG
(CHEMBL3805348 | US9765060, Compound X)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C21H16ClN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(30)29(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 45 mins by HTRF assay relative to control


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50168472
PNG
(CHEMBL3805348 | US9765060, Compound X)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C21H16ClN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(30)29(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
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TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559321
PNG
(CHEMBL4754291)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cccc(C)c1 |r|
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 1.40n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC6


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 1.40n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC3


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559323
PNG
(CHEMBL4794328)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559327
PNG
(CHEMBL4787659)
Show SMILES C[C@H](Nc1ncnc(N)c1C#N)c1cc2cccc(C)n2c(=O)c1-c1ccccc1 |r|
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n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Oxoeicosanoid receptor 1


(Homo sapiens (Human))
BDBM50465690
PNG
(CHEMBL4282356)
Show SMILES CC(CC(O)=O)CC(=O)n1c(CCCCCc2ccccc2)cc2ccc(Cl)cc12
Show InChI InChI=1S/C25H28ClNO3/c1-18(15-25(29)30)14-24(28)27-22(16-20-12-13-21(26)17-23(20)27)11-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,12-13,16-18H,3,6-7,10-11,14-15H2,1H3,(H,29,30)
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n/an/a 2.10n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins follow...


J Med Chem 61: 5934-5948 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00154
BindingDB Entry DOI: 10.7270/Q22F7R48
More data for this
Ligand-Target Pair
Oxoeicosanoid receptor 1


(Homo sapiens (Human))
BDBM50054792
PNG
(CHEMBL3341973)
Show SMILES CCCCCCc1cc2ccc(Cl)cc2n1C(=O)C[C@H](C)CC(O)=O |r|
Show InChI InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)/t14-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay


ACS Med Chem Lett 5: 815-9 (2014)


Article DOI: 10.1021/ml500161v
BindingDB Entry DOI: 10.7270/Q2H70HHM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559341
PNG
(CHEMBL4783353)
Show SMILES C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)c(C)n2c(=O)c1-c1ccccc1 |r|
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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Oxoeicosanoid receptor 1


(Homo sapiens (Human))
BDBM50054794
PNG
(CHEMBL3341971)
Show SMILES CCCCCCc1c(C(=O)C[C@@H](C)CC(O)=O)c2cc(Cl)ccc2n1C |r|
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)/t14-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay


ACS Med Chem Lett 5: 815-9 (2014)


Article DOI: 10.1021/ml500161v
BindingDB Entry DOI: 10.7270/Q2H70HHM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559325
PNG
(CHEMBL4756563)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccc(F)cc2)c2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 45 mins by HTRF assay relative to control


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559338
PNG
(CHEMBL4752055)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cc(F)cc(F)c1 |r|
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n/an/a 3.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559330
PNG
(CHEMBL4778687)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccc(F)cc2)c2ccc(F)cn2c(=O)c1C1CC1 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559324
PNG
(CHEMBL4782337)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(C)n2c(=O)c1-c1ccccc1 |r|
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n/an/a 3.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010779
PNG
(CHEMBL310003 | N-Bicyclo[2.2.1]hept-2-yl-N'-(2-iod...)
Show SMILES NC(Nc1ccccc1I)=NC1CC2CCC1C2 |w:10.11,TEB:10:11:17:15.14|
Show InChI InChI=1S/C14H18IN3/c15-11-3-1-2-4-12(11)17-14(16)18-13-8-9-5-6-10(13)7-9/h1-4,9-10,13H,5-8H2,(H3,16,17,18)
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n/an/a 4n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]-DTG in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010779
PNG
(CHEMBL310003 | N-Bicyclo[2.2.1]hept-2-yl-N'-(2-iod...)
Show SMILES NC(Nc1ccccc1I)=NC1CC2CCC1C2 |w:10.11,TEB:10:11:17:15.14|
Show InChI InChI=1S/C14H18IN3/c15-11-3-1-2-4-12(11)17-14(16)18-13-8-9-5-6-10(13)7-9/h1-4,9-10,13H,5-8H2,(H3,16,17,18)
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n/an/a 5n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]-DTG in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559339
PNG
(CHEMBL4750109)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cc(C)cc(F)c1 |r|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010759
PNG
(CHEMBL553896 | N-Adamantan-1-yl-N'-(2-iodo-phenyl)...)
Show SMILES NC(NC12CC3CC(CC(C3)C1)C2)=Nc1ccccc1I |w:13.16,TLB:6:7:11:5.4.10,10:9:12:5.4.6,10:5:12:9.11.8,THB:6:5:11:7.12.8|
Show InChI InChI=1S/C17H22IN3/c18-14-3-1-2-4-15(14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
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n/an/a 5n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010782
PNG
(CHEMBL553347 | N-Adamantan-2-yl-N'-(2-iodo-phenyl)...)
Show SMILES NC(Nc1ccccc1I)=NC1C2CC3CC(C2)CC1C3 |w:10.11,TLB:17:12:20:16.18.15,17:16:11.12.13:20,THB:15:14:11:16.17.18,15:16:11:14.13.20,TEB:10:11:14.13.20:16.17.18,10:11:20:16.18.15,10:11:18:14.20.15,(13.93,-.98,;13.93,-2.52,;15.28,-3.3,;16.62,-2.52,;16.62,-.98,;17.96,-.2,;19.3,-.98,;19.28,-2.52,;17.96,-3.3,;17.96,-4.84,;12.6,-3.3,;11.26,-2.52,;9.86,-1.94,;9.84,-.37,;10.89,.87,;9.55,.39,;9.55,-1.1,;8.36,-2.38,;10.87,-1.59,;12.29,-1.24,;12.29,.29,)|
Show InChI InChI=1S/C17H22IN3/c18-14-3-1-2-4-15(14)20-17(19)21-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H3,19,20,21)
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n/an/a 5.20n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559319
PNG
(CHEMBL4791717)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(C)c2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559318
PNG
(CHEMBL4751779)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(C2CC2)c2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 5.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50137113
PNG
(CHEMBL3753096)
Show SMILES CN1C(=O)Nc2ccc(Cl)cc2C1(C#C)C1CC1
Show InChI InChI=1S/C14H13ClN2O/c1-3-14(9-4-5-9)11-8-10(15)6-7-12(11)16-13(18)17(14)2/h1,6-9H,4-5H2,2H3,(H,16,18)
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n/an/a 6n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase


J Med Chem 62: 4851-4883 (2019)


Article DOI: 10.1021/acs.jmedchem.8b00843
BindingDB Entry DOI: 10.7270/Q2F76H0J
More data for this
Ligand-Target Pair
Oxoeicosanoid receptor 1


(Homo sapiens (Human))
BDBM50054793
PNG
(CHEMBL3341972)
Show SMILES CCCCCCc1c(C(=O)C[C@H](C)CC(O)=O)c2cc(Cl)ccc2n1C |r|
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)/t14-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins follow...


J Med Chem 61: 5934-5948 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00154
BindingDB Entry DOI: 10.7270/Q22F7R48
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010759
PNG
(CHEMBL553896 | N-Adamantan-1-yl-N'-(2-iodo-phenyl)...)
Show SMILES NC(NC12CC3CC(CC(C3)C1)C2)=Nc1ccccc1I |w:13.16,TLB:6:7:11:5.4.10,10:9:12:5.4.6,10:5:12:9.11.8,THB:6:5:11:7.12.8|
Show InChI InChI=1S/C17H22IN3/c18-14-3-1-2-4-15(14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
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n/an/a 6n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010742
PNG
(CHEMBL81773 | N-Bicyclo[2.2.1]hept-2-yl-N'-o-tolyl...)
Show SMILES Cc1ccccc1NC(N)=NC1CC2CCC1C2 |w:10.11,TEB:10:11:17:15.14|
Show InChI InChI=1S/C15H21N3/c1-10-4-2-3-5-13(10)17-15(16)18-14-9-11-6-7-12(14)8-11/h2-5,11-12,14H,6-9H2,1H3,(H3,16,17,18)
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n/an/a 6n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010795
PNG
(CHEMBL81461 | N-Adamantan-2-yl-N'-o-tolyl-guanidin...)
Show SMILES Cc1ccccc1NC(N)=NC1C2CC3CC(C2)CC1C3 |w:10.11,TLB:17:12:20:16.18.15,17:16:11.12.13:20,THB:15:14:11:16.17.18,15:16:11:14.13.20,TEB:10:11:14.13.20:16.17.18,10:11:20:16.18.15,10:11:18:14.20.15,(9.63,-6.99,;9.63,-5.45,;10.95,-4.68,;10.97,-3.14,;9.63,-2.37,;8.31,-3.16,;8.31,-4.7,;6.96,-5.47,;5.63,-4.7,;5.63,-3.16,;4.3,-5.47,;2.96,-4.68,;1.57,-4.12,;1.55,-2.53,;2.6,-1.29,;1.25,-1.78,;1.26,-3.25,;.06,-4.53,;2.58,-3.75,;3.98,-3.41,;3.99,-1.87,)|
Show InChI InChI=1S/C18H25N3/c1-11-4-2-3-5-16(11)20-18(19)21-17-14-7-12-6-13(9-14)10-15(17)8-12/h2-5,12-15,17H,6-10H2,1H3,(H3,19,20,21)
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n/an/a 6n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50280995
PNG
(CHEMBL542638 | N-Adamantan-1-yl-N'-o-tolyl-acetami...)
Show SMILES CC(NC12CC3CC(CC(C3)C1)C2)=Nc1ccccc1C |w:13.16,TLB:2:3:10:7.6.8,2:3:5.6.10:8,12:3:10:7.6.8,THB:4:3:5.6.10:8,4:5:3.12.11:8,12:7:3.4.11:10|
Show InChI InChI=1S/C19H26N2/c1-13-5-3-4-6-18(13)20-14(2)21-19-10-15-7-16(11-19)9-17(8-15)12-19/h3-6,15-17H,7-12H2,1-2H3,(H,20,21)
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against sigma opioid receptor using [3H]-DTG radioligand in guinea pig membranes


Bioorg Med Chem Lett 3: 2113-2116 (1993)


Article DOI: 10.1016/S0960-894X(01)81027-1
BindingDB Entry DOI: 10.7270/Q2930T28
More data for this
Ligand-Target Pair
Oxoeicosanoid receptor 1


(Homo sapiens (Human))
BDBM50054793
PNG
(CHEMBL3341972)
Show SMILES CCCCCCc1c(C(=O)C[C@H](C)CC(O)=O)c2cc(Cl)ccc2n1C |r|
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)/t14-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay


ACS Med Chem Lett 5: 815-9 (2014)


Article DOI: 10.1021/ml500161v
BindingDB Entry DOI: 10.7270/Q2H70HHM
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 7n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC1


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559340
PNG
(CHEMBL4742973)
Show SMILES C[C@H](Nc1nc(N)ncc1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Oxoeicosanoid receptor 1


(Homo sapiens (Human))
BDBM50446953
PNG
(CHEMBL3115774)
Show SMILES CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)
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n/an/a 7n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay


ACS Med Chem Lett 5: 815-9 (2014)


Article DOI: 10.1021/ml500161v
BindingDB Entry DOI: 10.7270/Q2H70HHM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559316
PNG
(CHEMBL4750646)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccc(cc2)C(N)=O)c2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 7.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010742
PNG
(CHEMBL81773 | N-Bicyclo[2.2.1]hept-2-yl-N'-o-tolyl...)
Show SMILES Cc1ccccc1NC(N)=NC1CC2CCC1C2 |w:10.11,TEB:10:11:17:15.14|
Show InChI InChI=1S/C15H21N3/c1-10-4-2-3-5-13(10)17-15(16)18-14-9-11-6-7-12(14)8-11/h2-5,11-12,14H,6-9H2,1H3,(H3,16,17,18)
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n/an/a 7.70n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]-DTG in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010764
PNG
(CHEMBL543597 | N-Adamantan-1-yl-N'-cyclohexyl-guan...)
Show SMILES NC(NC1CCCCC1)=NC12CC3CC(CC(C3)C1)C2 |w:9.10,TLB:13:14:18:12.11.17,17:16:19:12.11.13,17:12:19:16.18.15,THB:13:12:18:14.19.15|
Show InChI InChI=1S/C17H29N3/c18-16(19-15-4-2-1-3-5-15)20-17-9-12-6-13(10-17)8-14(7-12)11-17/h12-15H,1-11H2,(H3,18,19,20)
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n/an/a 8n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010756
PNG
(CHEMBL81835 | N-Adamantan-1-yl-N'-o-tolyl-guanidin...)
Show SMILES Cc1ccccc1N=C(N)NC12CC3CC(CC(C3)C1)C2 |w:7.7,TLB:14:15:19:13.12.18,18:17:20:13.12.14,18:13:20:17.19.16,THB:14:13:19:15.20.16|
Show InChI InChI=1S/C18H25N3/c1-12-4-2-3-5-16(12)20-17(19)21-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3,(H3,19,20,21)
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n/an/a 8n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010756
PNG
(CHEMBL81835 | N-Adamantan-1-yl-N'-o-tolyl-guanidin...)
Show SMILES Cc1ccccc1N=C(N)NC12CC3CC(CC(C3)C1)C2 |w:7.7,TLB:14:15:19:13.12.18,18:17:20:13.12.14,18:13:20:17.19.16,THB:14:13:19:15.20.16|
Show InChI InChI=1S/C18H25N3/c1-12-4-2-3-5-16(12)20-17(19)21-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3,(H3,19,20,21)
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n/an/a 8n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010747
PNG
(CHEMBL543201 | CHEMBL78777 | N,N'-Bis-(3-ethyl-phe...)
Show SMILES CCc1cccc(NC(N)=Nc2cccc(CC)c2)c1 |w:10.10|
Show InChI InChI=1S/C17H21N3/c1-3-13-7-5-9-15(11-13)19-17(18)20-16-10-6-8-14(4-2)12-16/h5-12H,3-4H2,1-2H3,(H3,18,19,20)
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n/an/a 8n/an/an/an/an/an/a



Cambridge NeuroScience, Inc.

Curated by ChEMBL


Assay Description
Tested in vitro for the concentration required to inhibit specific [3H]-DTG radioligand binding to sigma receptor on guinea pig brain membrane


J Med Chem 37: 260-7 (1994)


BindingDB Entry DOI: 10.7270/Q2HX1BRZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010747
PNG
(CHEMBL543201 | CHEMBL78777 | N,N'-Bis-(3-ethyl-phe...)
Show SMILES CCc1cccc(NC(N)=Nc2cccc(CC)c2)c1 |w:10.10|
Show InChI InChI=1S/C17H21N3/c1-3-13-7-5-9-15(11-13)19-17(18)20-16-10-6-8-14(4-2)12-16/h5-12H,3-4H2,1-2H3,(H3,18,19,20)
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n/an/a 8.30n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50280997
PNG
(CHEMBL544054 | N-Cyclohexyl-N'-o-tolyl-acetamidine...)
Show SMILES CC(NC1CCCCC1)=Nc1ccccc1C |w:9.10|
Show InChI InChI=1S/C15H22N2/c1-12-8-6-7-11-15(12)17-13(2)16-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10H2,1-2H3,(H,16,17)
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against sigma opioid receptor using [3H]-DTG radioligand in guinea pig membranes


Bioorg Med Chem Lett 3: 2113-2116 (1993)


Article DOI: 10.1016/S0960-894X(01)81027-1
BindingDB Entry DOI: 10.7270/Q2930T28
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50280994
PNG
(CHEMBL63508 | N-Bicyclo[2.2.1]hept-2-yl-N'-o-tolyl...)
Show SMILES CC(NC1CC2CCC1C2)=Nc1ccccc1C |w:10.12,THB:2:3:9:7.6|
Show InChI InChI=1S/C16H22N2/c1-11-5-3-4-6-15(11)17-12(2)18-16-10-13-7-8-14(16)9-13/h3-6,13-14,16H,7-10H2,1-2H3,(H,17,18)
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against sigma opioid receptor using [3H]-DTG radioligand in guinea pig membranes


Bioorg Med Chem Lett 3: 2113-2116 (1993)


Article DOI: 10.1016/S0960-894X(01)81027-1
BindingDB Entry DOI: 10.7270/Q2930T28
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559333
PNG
(CHEMBL4755417)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc(=O)n2cc(F)ccc2c1-c1cc(F)cc(F)c1 |r|
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n/an/a 9.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559325
PNG
(CHEMBL4756563)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccc(F)cc2)c2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 9.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559326
PNG
(CHEMBL4749877)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 9.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010768
PNG
(CHEMBL553535 | N,N'-Di-adamantan-1-yl-guanidine; h...)
Show SMILES NC(NC12CC3CC(CC(C3)C1)C2)=NC12CC3CC(CC(C3)C1)C2 |w:13.16,TLB:6:7:11:5.4.10,17:18:22:16.15.21,21:16:23:20.22.19,21:20:23:16.15.17,THB:6:5:11:7.12.8,17:16:22:18.23.19,8:9:4:7.12.6,8:7:4:9.11.10|
Show InChI InChI=1S/C21H33N3/c22-19(23-20-7-13-1-14(8-20)3-15(2-13)9-20)24-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H3,22,23,24)
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n/an/a 11n/an/an/an/an/an/a



University of Oregon

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates


J Med Chem 33: 2421-9 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4WQ3
More data for this
Ligand-Target Pair
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