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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 5721   
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
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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1.70 -50.1 3.90n/an/an/an/an/a25



Pfizer



Assay Description
The LanthaScreen TR-FRET mTOR assay was performed using Costar low-binding 284-well plates at room temperature according to the instructions of the m...


Biochemistry 49: 8488-98 (2010)


Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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2.5n/a 9.60n/an/an/an/an/an/a



Pfizer



Assay Description
The mTOR activity was determined by measuring the amount of [gamma-33 P] phosphae from ATP incorporated in the substrate protein.


Biochemistry 49: 8488-98 (2010)


Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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Article
PubMed
19 -44.1 38n/an/an/an/an/a25



Pfizer



Assay Description
The LanthaScreen TR-FRET mTOR assay was performed using Costar low-binding 284-well plates at room temperature according to the instructions of the m...


Biochemistry 49: 8488-98 (2010)


Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ
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))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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20n/a 82n/an/an/an/an/an/a



Pfizer



Assay Description
The mTOR activity was determined by measuring the amount of [gamma-33 P] phosphae from ATP incorporated in the substrate protein.


Biochemistry 49: 8488-98 (2010)


Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ
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))
BDBM92863
PNG
(US9505773, Rapamycin | mTOR Inhibitor, Rapamycin)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,29,33,t:31|
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12-,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38?,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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n/an/a 9.60n/an/an/an/an/an/a



Pfizer



Assay Description
The mTOR activity was determined by measuring the amount of [gamma-33 P] phosphae from ATP incorporated in the substrate protein.


Biochemistry 49: 8488-98 (2010)


Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM92863
PNG
(US9505773, Rapamycin | mTOR Inhibitor, Rapamycin)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,29,33,t:31|
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12-,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38?,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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n/an/a 13n/an/an/an/an/a25



Pfizer



Assay Description
The LanthaScreen TR-FRET mTOR assay was performed using Costar low-binding 284-well plates at room temperature according to the instructions of the m...


Biochemistry 49: 8488-98 (2010)


Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ
More data for this
Ligand-Target Pair