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Compile Data Set for Download or QSAR

Found 3001 hits with Last Name = 'rommel' and Initial = 'c'   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323732
PNG
(3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylp...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31)
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n/an/a 0.5n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323728
PNG
(2-((4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazo...)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(2.13,-14.38,;2.12,-12.84,;3.46,-12.06,;3.45,-10.52,;2.1,-9.75,;.77,-10.55,;.79,-12.08,;-.54,-12.85,;-.54,-14.41,;.81,-15.18,;.81,-16.72,;-.43,-17.63,;.05,-19.1,;-.74,-20.41,;-2.27,-20.38,;-3.06,-21.69,;-4.6,-21.66,;-2.32,-23.04,;-.78,-23.06,;-.03,-24.4,;.01,-21.74,;1.59,-19.09,;2.62,-20.22,;2.15,-21.69,;4.12,-19.9,;4.59,-18.43,;3.56,-17.3,;2.07,-17.63,;-1.87,-15.18,;-3.21,-14.41,;-4.55,-15.19,;-5.88,-14.42,;-5.87,-12.87,;-4.55,-12.1,;-4.56,-10.56,;-3.21,-12.87,;-1.88,-12.1,;-1.89,-10.56,)|
Show InChI InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-21(15)36-22(33-20-8-5-7-16(2)23(20)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-18(29)12-19(37)11-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)
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n/an/a 0.700n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha


J Med Chem 49: 3857-71 (2006)


Article DOI: 10.1021/jm0601598
BindingDB Entry DOI: 10.7270/Q2DZ07X0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323731
PNG
(CHEMBL1213117 | N-(6-(4-amino-1-((2-(4-methylpiper...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(NC(C)=O)sc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C29H28N10OS/c1-17(40)33-29-35-22-8-7-19(14-23(22)41-29)25-24-26(30)31-16-32-28(24)39(36-25)15-20-13-18-5-3-4-6-21(18)34-27(20)38-11-9-37(2)10-12-38/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,30,31,32)(H,33,35,40)
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n/an/a 1n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 3n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 3n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110alpha


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50323732
PNG
(3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylp...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31)
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n/an/a 4n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110gamma


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50315213
PNG
(2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-t...)
Show SMILES FC(F)c1nc2ccccc2n1-c1nc(nc(n1)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
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n/an/a 4.60n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315574
PNG
(US10172858, Table 2.70 | US9828378, # 70)
Show SMILES CC(=O)N1CCC(CC1)n1nc(-c2cc3cc(O)cc(Cl)c3[nH]2)c2c(N)ncnc12
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n/an/a<5n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315573
PNG
(US10172858, Table 2.69 | US9828378, # 69)
Show SMILES CC(=O)N1CCC(CC1)n1nc(-c2cc3c(Cl)ccc(O)c3[nH]2)c2c(N)ncnc12
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n/an/a<5n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315572
PNG
(US10172858, Table 2.68 | US9828378, # 68)
Show SMILES Nc1ncnc2n(nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c12)C1CCOCC1
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n/an/a<5n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315565
PNG
(US10172858, Table 2.62 | US9828378, # 62)
Show SMILES Nc1ncnc2n(nc(-c3cc4cccc(O)c4[nH]3)c12)C1CCOCC1
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n/an/a<5n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315566
PNG
(US10172858, Table 2.63 | US9828378, # 63)
Show SMILES COc1cccc2cc([nH]c12)-c1nn(C2CCOCC2)c2ncnc(N)c12
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INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315547
PNG
(US10172858, Table 2.42 | US9828378, # 42)
Show SMILES Nc1ncnc2n(nc(-c3cc4cc(O)ccc4[nH]3)c12)C1CCOCC1
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n/an/a<5n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315526
PNG
(US10172858, Table 2.22 | US9828378, # 22)
Show SMILES CC(C)n1nc(-c2cc3c(Cl)c(O)ccc3[nH]2)c2c(N)ncnc12
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n/an/a<5n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315520
PNG
(US10172858, Table 2.16 | US9828378, # 16)
Show SMILES CC(C)n1nc(-c2cc3cc(O)cc(F)c3[nH]2)c2c(N)ncnc12
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n/an/a<5n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315519
PNG
(US10172858, Table 2.15 | US9828378, # 15)
Show SMILES CC(C)n1nc(-c2cc3cc(O)cc(Cl)c3[nH]2)c2c(N)ncnc12
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INTELLIKINE LLC

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US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315515
PNG
(US10172858, Table 2.11 | US9828378, # 11)
Show SMILES CC(C)n1nc(-c2cc3cccc(O)c3[nH]2)c2c(N)ncnc12
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INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma


J Med Chem 49: 3857-71 (2006)


Article DOI: 10.1021/jm0601598
BindingDB Entry DOI: 10.7270/Q2DZ07X0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323730
PNG
(2-((4-amino-3-(3-hydroxyprop-1-ynyl)-1H-pyrazolo[3...)
Show SMILES Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(31.57,-15.15,;31.56,-13.61,;32.89,-12.84,;32.88,-11.3,;31.54,-10.53,;30.21,-11.32,;30.22,-12.85,;28.9,-13.62,;28.91,-15.18,;30.25,-15.94,;30.25,-17.49,;29.01,-18.4,;29.49,-19.86,;28.6,-21.11,;27.7,-22.36,;26.81,-23.6,;25.48,-23.68,;31.03,-19.85,;32.06,-20.99,;31.59,-22.46,;33.56,-20.67,;34.03,-19.2,;33,-18.06,;31.51,-18.39,;27.57,-15.96,;26.23,-15.18,;24.89,-15.96,;23.57,-15.19,;23.57,-13.64,;24.89,-12.87,;24.89,-11.33,;26.23,-13.64,;27.56,-12.87,;27.55,-11.33,)|
Show InChI InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28)
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n/an/a 7n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50323732
PNG
(3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylp...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31)
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n/an/a 9n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110beta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323729
PNG
(2-((4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazo...)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(16.77,-15.65,;16.76,-14.1,;18.09,-13.33,;18.08,-11.78,;16.73,-11.01,;15.41,-11.8,;15.41,-13.33,;14.09,-14.11,;14.1,-15.66,;15.44,-16.43,;15.44,-17.98,;14.2,-18.89,;14.68,-20.37,;13.89,-21.68,;14.64,-23.01,;13.86,-24.33,;12.31,-24.31,;11.52,-25.62,;11.57,-22.96,;10.03,-22.93,;12.36,-21.64,;16.22,-20.35,;17.26,-21.49,;16.78,-22.96,;18.76,-21.17,;19.22,-19.7,;18.19,-18.56,;16.7,-18.89,;12.76,-16.44,;11.42,-15.67,;10.08,-16.46,;8.75,-15.68,;8.75,-14.13,;10.08,-13.36,;10.07,-11.82,;11.42,-14.12,;12.75,-13.35,;12.74,-11.81,)|
Show InChI InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-20(15)36-22(33-19-8-5-7-16(2)23(19)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-11-21(37)18(29)12-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)
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n/an/a 9n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta


J Med Chem 49: 3857-71 (2006)


Article DOI: 10.1021/jm0601598
BindingDB Entry DOI: 10.7270/Q2DZ07X0
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315516
PNG
(US10172858, Table 2.12 | US9828378, # 12)
Show SMILES Nc1ncnc2n(nc(-c3cc4cc(O)ccc4[nH]3)c12)C1CCCC1
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n/an/a<10n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315546
PNG
(US10172858, Table 2.41 | US9828378, # 41)
Show SMILES Nc1ncnc2n(nc(-c3cc4cccc(O)c4[nH]3)c12)C1CCN(CC1)C(=O)C1CC1
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n/an/a<10n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315544
PNG
(US10172858, Table 2.39 | US9828378, # 39)
Show SMILES CC(C)n1nc(-c2cc3c(Cl)ccc(O)c3[nH]2)c2c(N)ncnc12
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INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315541
PNG
(US10172858, Table 2.36 | US9828378, # 36)
Show SMILES Nc1ncnc2n(nc(-c3cc4cccc(O)c4[nH]3)c12)C1CCCC1
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n/an/a<10n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kbeta


J Med Chem 49: 3857-71 (2006)


Article DOI: 10.1021/jm0601598
BindingDB Entry DOI: 10.7270/Q2DZ07X0
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315531
PNG
(US10172858, Table 2.26 | US9828378, # 26)
Show SMILES Nc1ncnc2n(nc(-c3cc4cc(O)ccc4[nH]3)c12)C1CCCCC1
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n/an/a<10n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315568
PNG
(US10172858, Table 2.65 | US9828378, # 65)
Show SMILES CC(=O)N1CCC(CC1)n1nc(-c2cc3ccc(O)cc3[nH]2)c2c(N)ncnc12
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n/an/a<10n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315552
PNG
(US10172858, Table 2.49 | US9828378, # 49)
Show SMILES Nc1ncnc2n(nc(-c3cc4cc(O)ccc4[nH]3)c12)C1CC(C1)N1CCOCC1 |(-2.36,3.11,;-2.36,1.57,;-3.69,.8,;-3.69,-.74,;-2.36,-1.51,;-1.02,-.74,;.44,-1.22,;1.35,.03,;.44,1.27,;.84,2.76,;-.06,4,;.84,5.25,;.52,6.76,;1.67,7.79,;1.27,9.27,;3.13,7.31,;3.45,5.8,;2.31,4.77,;2.31,3.23,;-1.02,.8,;.84,-2.71,;.07,-4.04,;1.4,-4.81,;2.17,-3.48,;1.8,-6.3,;.71,-7.39,;1.11,-8.88,;2.6,-9.27,;3.69,-8.19,;3.29,-6.7,)|
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INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50315213
PNG
(2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-t...)
Show SMILES FC(F)c1nc2ccccc2n1-c1nc(nc(n1)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
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n/an/a 16n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110alpha


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50189741
PNG
(5-[5-(2,5-dihydroxyphenyl)furan-2-ylmethylene]thia...)
Show SMILES Oc1ccc(O)c(c1)-c1ccc(\C=C2/SC(=O)NC2=O)o1
Show InChI InChI=1S/C14H9NO5S/c16-7-1-3-10(17)9(5-7)11-4-2-8(20-11)6-12-13(18)15-14(19)21-12/h1-6,16-17H,(H,15,18,19)/b12-6-
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n/an/a 20n/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma


J Med Chem 49: 3857-71 (2006)


Article DOI: 10.1021/jm0601598
BindingDB Entry DOI: 10.7270/Q2DZ07X0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50189760
PNG
(5-[5-(2,4-dihydroxyphenyl)furan-2-ylmethylene]thia...)
Show SMILES Oc1ccc(-c2ccc(\C=C3/SC(=O)NC3=O)o2)c(O)c1
Show InChI InChI=1S/C14H9NO5S/c16-7-1-3-9(10(17)5-7)11-4-2-8(20-11)6-12-13(18)15-14(19)21-12/h1-6,16-17H,(H,15,18,19)/b12-6-
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n/an/a 20n/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma


J Med Chem 49: 3857-71 (2006)


Article DOI: 10.1021/jm0601598
BindingDB Entry DOI: 10.7270/Q2DZ07X0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50323729
PNG
(2-((4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazo...)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(16.77,-15.65,;16.76,-14.1,;18.09,-13.33,;18.08,-11.78,;16.73,-11.01,;15.41,-11.8,;15.41,-13.33,;14.09,-14.11,;14.1,-15.66,;15.44,-16.43,;15.44,-17.98,;14.2,-18.89,;14.68,-20.37,;13.89,-21.68,;14.64,-23.01,;13.86,-24.33,;12.31,-24.31,;11.52,-25.62,;11.57,-22.96,;10.03,-22.93,;12.36,-21.64,;16.22,-20.35,;17.26,-21.49,;16.78,-22.96,;18.76,-21.17,;19.22,-19.7,;18.19,-18.56,;16.7,-18.89,;12.76,-16.44,;11.42,-15.67,;10.08,-16.46,;8.75,-15.68,;8.75,-14.13,;10.08,-13.36,;10.07,-11.82,;11.42,-14.12,;12.75,-13.35,;12.74,-11.81,)|
Show InChI InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-20(15)36-22(33-19-8-5-7-16(2)23(19)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-11-21(37)18(29)12-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)
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n/an/a 20n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110gamma


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323734
PNG
(3-((4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidi...)
Show SMILES CC(C)n1nc(C#Cc2cccc(O)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-5,8-10,22H,1-2H3,(H2,17,18,19)
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n/an/a 21n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50323731
PNG
(CHEMBL1213117 | N-(6-(4-amino-1-((2-(4-methylpiper...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(NC(C)=O)sc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C29H28N10OS/c1-17(40)33-29-35-22-8-7-19(14-23(22)41-29)25-24-26(30)31-16-32-28(24)39(36-25)15-20-13-18-5-3-4-6-21(18)34-27(20)38-11-9-37(2)10-12-38/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,30,31,32)(H,33,35,40)
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n/an/a 23n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110beta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315560
PNG
(US10172858, Table 2.57 | US9828378, # 57)
Show SMILES Nc1ncnc2n(nc(-c3cc4cc(O)ccc4[nH]3)c12)C1CCC(CC1)N1CCOCC1 |w:23.30,(-2.24,3.7,;-2.24,2.16,;-3.57,1.39,;-3.57,-.15,;-2.24,-.92,;-.9,-.15,;.56,-.63,;1.47,.62,;.56,1.86,;.96,3.35,;.06,4.6,;.96,5.84,;.64,7.35,;1.79,8.38,;1.39,9.87,;3.25,7.9,;3.57,6.4,;2.43,5.37,;2.43,3.83,;-.9,1.39,;.56,-2.17,;-.77,-2.94,;-.77,-4.48,;.56,-5.25,;1.9,-4.48,;1.9,-2.94,;.56,-6.79,;-.77,-7.56,;-.77,-9.1,;.56,-9.87,;1.9,-9.1,;1.9,-7.56,)|
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n/an/a<25n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315564
PNG
(US10172858, Table 2.61 | US9828378, # 61)
Show SMILES COc1ccc(Cl)c2cc([nH]c12)-c1nn(C2CCOCC2)c2ncnc(N)c12
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n/an/a<25n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM315566
PNG
(US10172858, Table 2.63 | US9828378, # 63)
Show SMILES COc1cccc2cc([nH]c12)-c1nn(C2CCOCC2)c2ncnc(N)c12
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n/an/a<25n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM315566
PNG
(US10172858, Table 2.63 | US9828378, # 63)
Show SMILES COc1cccc2cc([nH]c12)-c1nn(C2CCOCC2)c2ncnc(N)c12
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n/an/a<25n/an/an/an/an/an/a



INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315567
PNG
(US10172858, Table 2.64 | US9828378, # 64)
Show SMILES CC(C)N1CCC(CC1)n1nc(-c2cc3cccc(O)c3[nH]2)c2c(N)ncnc12
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n/an/a<25n/an/an/an/an/an/a



INTELLIKINE LLC

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US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM315568
PNG
(US10172858, Table 2.65 | US9828378, # 65)
Show SMILES CC(=O)N1CCC(CC1)n1nc(-c2cc3ccc(O)cc3[nH]2)c2c(N)ncnc12
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INTELLIKINE LLC

US Patent




US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM315568
PNG
(US10172858, Table 2.65 | US9828378, # 65)
Show SMILES CC(=O)N1CCC(CC1)n1nc(-c2cc3ccc(O)cc3[nH]2)c2c(N)ncnc12
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US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM315572
PNG
(US10172858, Table 2.68 | US9828378, # 68)
Show SMILES Nc1ncnc2n(nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c12)C1CCOCC1
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US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM315574
PNG
(US10172858, Table 2.70 | US9828378, # 70)
Show SMILES CC(=O)N1CCC(CC1)n1nc(-c2cc3cc(O)cc(Cl)c3[nH]2)c2c(N)ncnc12
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US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315514
PNG
(US10172858, Table 2.10 | US9828378, # 10)
Show SMILES COc1cccc2cc([nH]c12)-c1nn(C(C)C)c2ncnc(N)c12
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US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315532
PNG
(US10172858, Table 2.27 | US9828378, # 27)
Show SMILES Nc1ncnc2n(nc(-c3cc4cc(O)ccc4[nH]3)c12)C1CCC1
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US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315535
PNG
(US10172858, Table 2.30 | US9828378, # 30)
Show SMILES CC(=O)N1CCC(CC1)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12
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US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315536
PNG
(US10172858, Table 2.31 | US9828378, # 31)
Show SMILES Nc1ncnc2n(nc(-c3cc4cc(O)ccc4[nH]3)c12)C1CCN(CC1)C(=O)C1CC1
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US Patent US10172858 (2019)


BindingDB Entry DOI: 10.7270/Q2736T01
More data for this
Ligand-Target Pair
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