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Compile Data Set for Download or QSAR

Found 16314 hits with Last Name = 'chen' and Initial = 'h'   
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
Aminopeptidase N


(Sus scrofa (Pig))
BDBM50078120
PNG
((R)-1-{[(S)-2-((S)-1-Carboxy-1-methyl-2-phenyl-eth...)
Show SMILES C[C@H]([NH3+])P(O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C22H29N2O5P/c1-16(23)30(28,29)15-19(13-17-9-5-3-6-10-17)20(25)24-22(2,21(26)27)14-18-11-7-4-8-12-18/h3-12,16,19H,13-15,23H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/p+1/t16-,19-,22+/m1/s1
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0n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for C+D stereoisomer)


Bioorg Med Chem Lett 9: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2H132JR
More data for this
Ligand-Target Pair
Aminopeptidase A


(Sus scrofa)
BDBM50078120
PNG
((R)-1-{[(S)-2-((S)-1-Carboxy-1-methyl-2-phenyl-eth...)
Show SMILES C[C@H]([NH3+])P(O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C22H29N2O5P/c1-16(23)30(28,29)15-19(13-17-9-5-3-6-10-17)20(25)24-22(2,21(26)27)14-18-11-7-4-8-12-18/h3-12,16,19H,13-15,23H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/p+1/t16-,19-,22+/m1/s1
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0n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for A+B stereoisomer)


Bioorg Med Chem Lett 9: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2H132JR
More data for this
Ligand-Target Pair
Aminopeptidase N


(Sus scrofa (Pig))
BDBM50078122
PNG
((R)-1-{[(S)-2-((S)-1-Carboxy-1-methyl-2-phenyl-eth...)
Show SMILES C[C@@](Cc1ccccc1)(NC(=O)[C@H](Cc1ccccc1)CP(O)(=O)[C@@H]([NH3+])Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C28H33N2O5P/c1-28(27(32)33,19-23-15-9-4-10-16-23)30-26(31)24(17-21-11-5-2-6-12-21)20-36(34,35)25(29)18-22-13-7-3-8-14-22/h2-16,24-25H,17-20,29H2,1H3,(H,30,31)(H,32,33)(H,34,35)/p+1/t24-,25-,28+/m1/s1
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0n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for C+D stereoisomer)


Bioorg Med Chem Lett 9: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2H132JR
More data for this
Ligand-Target Pair
Aminopeptidase B


(Mus musculus)
BDBM50078120
PNG
((R)-1-{[(S)-2-((S)-1-Carboxy-1-methyl-2-phenyl-eth...)
Show SMILES C[C@H]([NH3+])P(O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C22H29N2O5P/c1-16(23)30(28,29)15-19(13-17-9-5-3-6-10-17)20(25)24-22(2,21(26)27)14-18-11-7-4-8-12-18/h3-12,16,19H,13-15,23H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/p+1/t16-,19-,22+/m1/s1
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>0.0000100n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibitory activity was measured on Aminopeptidase B using Arg p.NA as substrate


Bioorg Med Chem Lett 9: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2H132JR
More data for this
Ligand-Target Pair
Aminopeptidase B


(Mus musculus)
BDBM50078122
PNG
((R)-1-{[(S)-2-((S)-1-Carboxy-1-methyl-2-phenyl-eth...)
Show SMILES C[C@@](Cc1ccccc1)(NC(=O)[C@H](Cc1ccccc1)CP(O)(=O)[C@@H]([NH3+])Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C28H33N2O5P/c1-28(27(32)33,19-23-15-9-4-10-16-23)30-26(31)24(17-21-11-5-2-6-12-21)20-36(34,35)25(29)18-22-13-7-3-8-14-22/h2-16,24-25H,17-20,29H2,1H3,(H,30,31)(H,32,33)(H,34,35)/p+1/t24-,25-,28+/m1/s1
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>0.0000100n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibitory activity was measured on Aminopeptidase B using Arg p.NA as substrate


Bioorg Med Chem Lett 9: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2H132JR
More data for this
Ligand-Target Pair
Aminopeptidase A


(Sus scrofa)
BDBM50078122
PNG
((R)-1-{[(S)-2-((S)-1-Carboxy-1-methyl-2-phenyl-eth...)
Show SMILES C[C@@](Cc1ccccc1)(NC(=O)[C@H](Cc1ccccc1)CP(O)(=O)[C@@H]([NH3+])Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C28H33N2O5P/c1-28(27(32)33,19-23-15-9-4-10-16-23)30-26(31)24(17-21-11-5-2-6-12-21)20-36(34,35)25(29)18-22-13-7-3-8-14-22/h2-16,24-25H,17-20,29H2,1H3,(H,30,31)(H,32,33)(H,34,35)/p+1/t24-,25-,28+/m1/s1
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0.0000400n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibitory activity was measured on Aminopeptidase using GluNA as substrate


Bioorg Med Chem Lett 9: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2H132JR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
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0.00480n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


J Med Chem 44: 1380-95 (2001)


BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM19770
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1
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0.00990 -62.2n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207303
PNG
(US9260439, 487)
Show SMILES C[C@H]1COCCN1c1nc2N(CCc2c(n1)-c1cnc(N)nc1)[C@@]1(C)CCN(C1)C(=O)C(C)(N)CO |r|
Show InChI InChI=1/C24H35N9O3/c1-15-12-36-9-8-32(15)22-29-18(16-10-27-21(25)28-11-16)17-4-6-33(19(17)30-22)23(2)5-7-31(13-23)20(35)24(3,26)14-34/h10-11,15,34H,4-9,12-14,26H2,1-3H3,(H2,25,27,28)/t15-,23-,24?/s2
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0.0110n/an/an/an/an/an/an/an/a



PFIZER INC.

US Patent


Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.0130n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of human Coagulation factor X


J Med Chem 46: 5298-315 (2003)


Article DOI: 10.1021/jm030212h
BindingDB Entry DOI: 10.7270/Q2ZW1MP2
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207169
PNG
(US9260439, 146)
Show SMILES CC1(CCN(C1)S(C)(=O)=O)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1/C20H28N8O3S/c1-20(4-6-27(13-20)32(2,29)30)28-5-3-15-16(14-11-22-18(21)23-12-14)24-19(25-17(15)28)26-7-9-31-10-8-26/h11-12H,3-10,13H2,1-2H3,(H2,21,22,23)
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0.0150n/an/an/an/an/an/an/an/a



PFIZER INC.

US Patent


Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207387
PNG
(US9260439, 271)
Show SMILES CC(C)[C@@H](O)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C24H34N8O3/c1-15(2)19(33)21(34)31-7-5-24(3,14-31)32-6-4-17-18(16-12-26-22(25)27-13-16)28-23(29-20(17)32)30-8-10-35-11-9-30/h12-13,15,19,33H,4-11,14H2,1-3H3,(H2,25,26,27)/t19-,24+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



PFIZER INC.

US Patent


Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207414
PNG
(US9260439, 298)
Show SMILES CNCC(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C22H31N9O2/c1-22(4-6-30(14-22)17(32)13-24-2)31-5-3-16-18(15-11-25-20(23)26-12-15)27-21(28-19(16)31)29-7-9-33-10-8-29/h11-12,24H,3-10,13-14H2,1-2H3,(H2,23,25,26)/t22-/m0/s1
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<0.0180n/an/an/an/an/an/an/an/a



PFIZER INC.

US Patent


Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207415
PNG
(US9260439, 299)
Show SMILES CN(C)CC(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C23H33N9O2/c1-23(5-7-31(15-23)18(33)14-29(2)3)32-6-4-17-19(16-12-25-21(24)26-13-16)27-22(28-20(17)32)30-8-10-34-11-9-30/h12-13H,4-11,14-15H2,1-3H3,(H2,24,25,26)/t23-/m0/s1
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<0.0180n/an/an/an/an/an/an/an/a



PFIZER INC.

US Patent


Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207420
PNG
(US9260439, 304)
Show SMILES CN(C)C(C)(C)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C25H37N9O2/c1-24(2,31(4)5)21(35)33-9-7-25(3,16-33)34-8-6-18-19(17-14-27-22(26)28-15-17)29-23(30-20(18)34)32-10-12-36-13-11-32/h14-15H,6-13,16H2,1-5H3,(H2,26,27,28)/t25-/m0/s1
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<0.0180n/an/an/an/an/an/an/an/a



PFIZER INC.

US Patent


Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207422
PNG
(US9260439, 306)
Show SMILES CNCC(C)(C)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C25H37N9O2/c1-24(2,15-27-4)21(35)33-8-6-25(3,16-33)34-7-5-18-19(17-13-28-22(26)29-14-17)30-23(31-20(18)34)32-9-11-36-12-10-32/h13-14,27H,5-12,15-16H2,1-4H3,(H2,26,28,29)/t25-/m0/s1
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<0.0180n/an/an/an/an/an/an/an/a



PFIZER INC.

US Patent


Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207423
PNG
(US9260439, 307)
Show SMILES C[C@@]1(CCN(C1)C(=O)C(F)(F)CN)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C22H29F2N9O2/c1-21(3-5-32(13-21)18(34)22(23,24)12-25)33-4-2-15-16(14-10-27-19(26)28-11-14)29-20(30-17(15)33)31-6-8-35-9-7-31/h10-11H,2-9,12-13,25H2,1H3,(H2,26,27,28)/t21-/m0/s1
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<0.0180n/an/an/an/an/an/an/an/a



PFIZER INC.

US Patent


Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207324
PNG
(US9260439, 508)
Show SMILES COC(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1/C22H30N8O3/c1-14-12-33-9-8-29(14)20-26-17(15-10-24-19(23)25-11-15)16-4-6-30(18(16)27-20)22(2)5-7-28(13-22)21(31)32-3/h10-11,14H,4-9,12-13H2,1-3H3,(H2,23,24,25)/t14-,22-/s2
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<0.0180n/an/an/an/an/an/an/an/a



PFIZER INC.

US Patent


Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207326
PNG
(US9260439, 510)
Show SMILES C[C@@H]1CN(C[C@@]1(C)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOC[C@@H]1C)C(=O)OC(C)(C)C |r|
Show InChI InChI=1/C26H38N8O3/c1-16-13-32(24(35)37-25(3,4)5)15-26(16,6)34-8-7-19-20(18-11-28-22(27)29-12-18)30-23(31-21(19)34)33-9-10-36-14-17(33)2/h11-12,16-17H,7-10,13-15H2,1-6H3,(H2,27,28,29)/t16-,17+,26-/s2
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Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207328
PNG
(US9260439, 512)
Show SMILES C[C@H]1COCCN1c1nc2N(CCc2c(n1)-c1cnc(N)nc1)[C@@]1(C)CCN(C1)C(=O)OC(C)(C)C |r|
Show InChI InChI=1/C25H36N8O3/c1-16-14-35-11-10-32(16)22-29-19(17-12-27-21(26)28-13-17)18-6-8-33(20(18)30-22)25(5)7-9-31(15-25)23(34)36-24(2,3)4/h12-13,16H,6-11,14-15H2,1-5H3,(H2,26,27,28)/t16-,25-/s2
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Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207343
PNG
(US9260439, 527)
Show SMILES C[C@H]1COCCN1c1nc2N(CCc2c(n1)-c1cnc(N)nc1)[C@@]12C[C@@H]1CN(C2)C(=O)OC(C)(C)C |r|
Show InChI InChI=1/C25H34N8O3/c1-15-13-35-8-7-32(15)22-29-19(16-10-27-21(26)28-11-16)18-5-6-33(20(18)30-22)25-9-17(25)12-31(14-25)23(34)36-24(2,3)4/h10-11,15,17H,5-9,12-14H2,1-4H3,(H2,26,27,28)/t15-,17+,25+/s2
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Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207468
PNG
(US9260439, 352)
Show SMILES C[C@@]1(CCN(C1)C(=O)C1(F)CNC1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C23H30FN9O2/c1-22(3-5-32(14-22)19(34)23(24)12-26-13-23)33-4-2-16-17(15-10-27-20(25)28-11-15)29-21(30-18(16)33)31-6-8-35-9-7-31/h10-11,26H,2-9,12-14H2,1H3,(H2,25,27,28)/t22-/m0/s1
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Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
p110alpha-iSH2 p85alpha Complex


(Homo sapiens (Human))
BDBM207476
PNG
(US9260439, 360)
Show SMILES C[C@@]1(CCN(C1)C(=O)N1CCC1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C23H31N9O2/c1-23(4-8-31(15-23)22(33)30-5-2-6-30)32-7-3-17-18(16-13-25-20(24)26-14-16)27-21(28-19(17)32)29-9-11-34-12-10-29/h13-14H,2-12,15H2,1H3,(H2,24,25,26)/t23-/m0/s1
PDB

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Assay Description
PI3KA_Act: Genes encoding for full length p110alpha and p85alpha nSH-iSH2=niSH2 (p85a aminoacids 322-600) subunits of PI3Kalpha complex were subclone...


US Patent US9260439 (2016)


BindingDB Entry DOI: 10.7270/Q2VH5MPV
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340404
PNG
(US9758538, Example 92)
Show SMILES Nc1ncc(cn1)-c1cc(N[C@@]2(CO)CCN(C2)C(=O)C2CC2)nc(n1)N1CCOCC1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340405
PNG
(US9758538, Example 93)
Show SMILES Nc1ncc(cn1)-c1cc(N[C@@]2(CO)CCN(C2)C(=O)OC2CC2)nc(n1)N1CCOCC1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340409
PNG
(US9758538, Example 97)
Show SMILES Nc1ncc(cn1)-c1cc(N[C@@]2(CO)CCN(C2)C(=O)C2(F)CNC2)nc(n1)N1CCOCC1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340414
PNG
(US9758538, Example 102)
Show SMILES C[C@H]1COCCN1c1nc(N[C@@]2(CO)CCN(C2)C(=O)OC2CC2)cc(n1)-c1cnc(N)nc1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340423
PNG
(US9758538, Example 111)
Show SMILES C[C@H]1COCCN1c1nc(N[C@@]2(CO)CCN(C2)C(=O)OC(C)(C)C)c(F)c(n1)-c1cnc(N)nc1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340426
PNG
(US9758538, Example 114)
Show SMILES COC(=O)N1CC[C@@](CO)(C1)Nc1nc(nc(c1F)-c1cnc(N)nc1)N1CCOC[C@@H]1C |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340428
PNG
(US9758538, Example 117)
Show SMILES C[C@H]1COCCN1c1nc(N[C@@]2(CO)CCN(C2)C(=O)OC2CC2)c(F)c(n1)-c1cnc(N)nc1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340314
PNG
((Scheme A): Preparation of 2,2-difluoroethyl (3S)-...)
Show SMILES Nc1ncc(cn1)-c1nc(nc(N[C@@]2(CO)CCN(C2)C(=O)OCC(F)F)c1F)N1CCOCC1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340317
PNG
(US9758538, Example 5)
Show SMILES COC(=O)N1CCC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340319
PNG
(US9758538, Example 7 | US9758538, Example 8 | US97...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CO)(C1)Oc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340336
PNG
(US9758538, Example 24)
Show SMILES CC(C)(C)OC(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340337
PNG
(US9758538, Example 25 | US9758538, Example 26 | US...)
Show SMILES CN(c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1)C1(CO)CCN(C1)C(=O)OC(C)(C)C
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340348
PNG
(US9758538, Example 36)
Show SMILES C[C@H]1COCCN1c1nc(N[C@@]2(CO)CCN(C2)C(=O)OC(C)(C)C)cc(n1)-c1cnc(N)nc1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340350
PNG
(US9758538, Example 38)
Show SMILES CC(C)(C)OC(=O)N1CC[C@@](CO)(C1)Nc1nc(nc(c1F)-c1cnc(N)nc1)N1CCOCC1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340358
PNG
(US9758538, Example 46)
Show SMILES Nc1ncc(cn1)-c1cc(N[C@@]2(CO)CCN(C2)C(=O)[C@@H]2CC2(F)F)nc(n1)N1CCOCC1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340429
PNG
(US9758538, Example 118)
Show SMILES CCOC(=O)N1CC[C@@](CO)(C1)Nc1nc(nc(n1)-c1cnc(N)nc1)N1CCOC[C@@H]1C |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340430
PNG
(US9758538, Example 119)
Show SMILES C[C@H]1COCCN1c1nc(N[C@@]2(CO)CCN(C2)C(=O)OCC(F)F)c(F)c(n1)-c1cnc(N)nc1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340431
PNG
(US9758538, Example 120)
Show SMILES C[C@H]1COCCN1c1nc(N[C@@]2(CO)CCN(C2)C(=O)C2CC2)c(F)c(n1)-c1cnc(N)nc1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340449
PNG
(US9758538, Example 139)
Show SMILES Nc1ncc(cn1)-c1nc(nc(N[C@@]2(CO)CCN(C2)C(=O)OCCF)c1F)N1CCOCC1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340450
PNG
(US9758538, Example 140)
Show SMILES Nc1ncc(cn1)-c1nc(nc(N[C@@]2(CO)CCN(C2)C(=O)OCC(F)(F)F)c1F)N1CCOCC1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340459
PNG
(US9758538, Example 149)
Show SMILES Nc1ncc(cn1)-c1nc(nc(N[C@@]2(CO)CCCN(C2)C(=O)OCC(F)F)c1F)N1CCOCC1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340464
PNG
(US9758538, Example 154)
Show SMILES COC(=O)N1CCC[C@@](CO)(C1)Nc1nc(nc(c1F)-c1cnc(N)nc1)N1CCOCC1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340368
PNG
(US9758538, Example 56)
Show SMILES Nc1ncc(cn1)-c1cc(N[C@@]2(CO)CCN(C2)C(=O)C2(F)CC2)nc(n1)N1CCOCC1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340376
PNG
(US9758538, Example 64)
Show SMILES CCOC(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOC[C@@H]1C)-c1cnc(N)nc1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340377
PNG
(US9758538, Example 65)
Show SMILES COC(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOC[C@@H]1C)-c1cnc(N)nc1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340384
PNG
(US9758538, Example 72)
Show SMILES COC(=O)N1CC[C@@](CO)(C1)Nc1nc(nc(c1F)-c1cnc(N)nc1)N1CCOCC1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM340389
PNG
(US9758538, Example 77)
Show SMILES CCCOC(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1 |r|
PDB

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US Patent US9758538 (2017)

More data for this
Ligand-Target Pair
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