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Compile Data Set for Download or QSAR

Found 411 hits with Last Name = 'chen' and Initial = 'yh'   
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))
BDBM50428131
PNG
(CHEMBL2331687)
Show SMILES C[C@H]1COCCN1c1nc(nc2CN(CCc12)c1ncccn1)-c1ccc(Nc2nccc(=O)[nH]2)cc1 |r|
Show InChI InChI=1S/C26H27N9O2/c1-17-16-37-14-13-35(17)24-20-8-12-34(26-28-9-2-10-29-26)15-21(20)31-23(33-24)18-3-5-19(6-4-18)30-25-27-11-7-22(36)32-25/h2-7,9-11,17H,8,12-16H2,1H3,(H2,27,30,32,36)/t17-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay


ACS Med Chem Lett 4: 103-7 (2013)


Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126916
PNG
(CHEMBL3629111)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H24ClN5O3/c1-18-7-10-24-22(13-18)26(28(37)38)25-11-12-29(15-35(24)25,19-5-3-2-4-6-19)33-27(36)21-9-8-20(14-23(21)30)34-16-31-32-17-34/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,33,36)(H,37,38)/t29-/s2
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126919
PNG
(CHEMBL3629114)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3c(C(O)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1 |r|
Show InChI InChI=1/C30H25Cl2N5O3/c1-17-8-9-24-21(12-17)26(29(39)40)25-10-11-30(15-36(24)25,19-6-4-3-5-7-19)34-28(38)27-22(31)13-20(14-23(27)32)37-16-33-18(2)35-37/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,34,38)(H,39,40)/t30-/s2
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126872
PNG
(CHEMBL3628964)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(\C=C\C(O)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C31H25Cl2N5O3/c1-19-7-9-26-23(13-19)22(8-10-28(39)40)27-11-12-31(16-38(26)27,20-5-3-2-4-6-20)36-30(41)29-24(32)14-21(15-25(29)33)37-17-34-35-18-37/h2-10,13-15,17-18H,11-12,16H2,1H3,(H,36,41)(H,39,40)/b10-8+/t31-/s2
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50430787
PNG
(CHEMBL2334764)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2[C@H]3CC[C@@H](Cc2c(n1)N1CCOC[C@@H]1C)N3S(C)(=O)=O |r,THB:31:30:19.14.20:17.16|
Show InChI InChI=1S/C24H32N6O4S/c1-4-25-24(31)26-17-7-5-16(6-8-17)22-27-21-19(23(28-22)29-11-12-34-14-15(29)2)13-18-9-10-20(21)30(18)35(3,32)33/h5-8,15,18,20H,4,9-14H2,1-3H3,(H2,25,26,31)/t15-,18-,20+/m0/s1
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0.990n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by flu...


J Med Chem 56: 3090-101 (2013)


Article DOI: 10.1021/jm400194n
BindingDB Entry DOI: 10.7270/Q2QJ7JNF
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125979
PNG
(CHEMBL3627899)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2nc3c(F)ccc(C)c3c(=O)[nH]2)c(Cl)c1 |r|
Show InChI InChI=1/C27H20Cl2F2N6O2/c1-13-6-7-21(31)24-22(13)27(39)35-25(34-24)18(15-4-3-5-16(30)8-15)11-32-26(38)23-19(28)9-17(10-20(23)29)37-12-33-14(2)36-37/h3-10,12,18H,11H2,1-2H3,(H,32,38)(H,34,35,39)/t18-/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50430784
PNG
(CHEMBL2334767)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2[C@H]3CC[C@@H](Cc2c(n1)N1CCOC[C@@H]1C)N3C(C)(C)C(=O)NC |r,THB:31:30:19.14.20:17.16|
Show InChI InChI=1S/C28H39N7O3/c1-6-30-27(37)31-19-9-7-18(8-10-19)24-32-23-21(25(33-24)34-13-14-38-16-17(34)2)15-20-11-12-22(23)35(20)28(3,4)26(36)29-5/h7-10,17,20,22H,6,11-16H2,1-5H3,(H,29,36)(H2,30,31,37)/t17-,20-,22+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by flu...


J Med Chem 56: 3090-101 (2013)


Article DOI: 10.1021/jm400194n
BindingDB Entry DOI: 10.7270/Q2QJ7JNF
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126956
PNG
(CHEMBL3628961)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(N)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H24Cl2N6O2/c1-17-7-8-23-20(11-17)25(27(32)38)24-9-10-29(14-37(23)24,18-5-3-2-4-6-18)35-28(39)26-21(30)12-19(13-22(26)31)36-15-33-34-16-36/h2-8,11-13,15-16H,9-10,14H2,1H3,(H2,32,38)(H,35,39)/t29-/s2
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50430790
PNG
(CHEMBL2334761)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2[C@H]3CC[C@@H](Cc2c(n1)N1CCOC[C@@H]1C)N3C |r,THB:31:30:19.14.20:17.16|
Show InChI InChI=1S/C24H32N6O2/c1-4-25-24(31)26-17-7-5-16(6-8-17)22-27-21-19(13-18-9-10-20(21)29(18)3)23(28-22)30-11-12-32-14-15(30)2/h5-8,15,18,20H,4,9-14H2,1-3H3,(H2,25,26,31)/t15-,18-,20+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by flu...


J Med Chem 56: 3090-101 (2013)


Article DOI: 10.1021/jm400194n
BindingDB Entry DOI: 10.7270/Q2QJ7JNF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50430786
PNG
(CHEMBL2334765)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2[C@H]3CC[C@@H](Cc2c(n1)N1CCOC[C@@H]1C)N3C(C)=O |r,THB:31:30:19.14.20:17.16|
Show InChI InChI=1S/C25H32N6O3/c1-4-26-25(33)27-18-7-5-17(6-8-18)23-28-22-20(13-19-9-10-21(22)31(19)16(3)32)24(29-23)30-11-12-34-14-15(30)2/h5-8,15,19,21H,4,9-14H2,1-3H3,(H2,26,27,33)/t15-,19-,21+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by flu...


J Med Chem 56: 3090-101 (2013)


Article DOI: 10.1021/jm400194n
BindingDB Entry DOI: 10.7270/Q2QJ7JNF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400337
PNG
(CHEMBL2181523)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1CC)c1ncccn1 |r|
Show InChI InChI=1S/C26H32N8O2/c1-3-20-17-36-15-14-34(20)24-21-10-13-33(25-28-11-5-12-29-25)16-22(21)31-23(32-24)18-6-8-19(9-7-18)30-26(35)27-4-2/h5-9,11-12,20H,3-4,10,13-17H2,1-2H3,(H2,27,30,35)/t20-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR by FRET assay


J Med Chem 55: 10958-71 (2012)


Article DOI: 10.1021/jm301389h
BindingDB Entry DOI: 10.7270/Q2125TSR
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400335
PNG
(CHEMBL2181525)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1cccnn1 |r|
Show InChI InChI=1S/C25H30N8O2/c1-3-26-25(34)28-19-8-6-18(7-9-19)23-29-21-15-32(22-5-4-11-27-31-22)12-10-20(21)24(30-23)33-13-14-35-16-17(33)2/h4-9,11,17H,3,10,12-16H2,1-2H3,(H2,26,28,34)/t17-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR by FRET assay


J Med Chem 55: 10958-71 (2012)


Article DOI: 10.1021/jm301389h
BindingDB Entry DOI: 10.7270/Q2125TSR
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428125
PNG
(CHEMBL2331677)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1nccn1C |r|
Show InChI InChI=1S/C25H32N8O2/c1-4-26-24(34)28-19-7-5-18(6-8-19)22-29-21-15-32(25-27-10-12-31(25)3)11-9-20(21)23(30-22)33-13-14-35-16-17(33)2/h5-8,10,12,17H,4,9,11,13-16H2,1-3H3,(H2,26,28,34)/t17-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay


ACS Med Chem Lett 4: 103-7 (2013)


Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400338
PNG
(CHEMBL2181522)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1ncccn1 |r|
Show InChI InChI=1S/C25H30N8O2/c1-3-26-25(34)29-19-7-5-18(6-8-19)22-30-21-15-32(24-27-10-4-11-28-24)12-9-20(21)23(31-22)33-13-14-35-16-17(33)2/h4-8,10-11,17H,3,9,12-16H2,1-2H3,(H2,26,29,34)/t17-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay


ACS Med Chem Lett 4: 103-7 (2013)


Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50430788
PNG
(CHEMBL2334763)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2[C@H]3CC[C@@H](Cc2c(n1)N1CCOC[C@@H]1C)N3C1COC1 |r,THB:31:30:19.14.20:17.16|
Show InChI InChI=1S/C26H34N6O3/c1-3-27-26(33)28-18-6-4-17(5-7-18)24-29-23-21(25(30-24)31-10-11-34-13-16(31)2)12-19-8-9-22(23)32(19)20-14-35-15-20/h4-7,16,19-20,22H,3,8-15H2,1-2H3,(H2,27,28,33)/t16-,19-,22+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by flu...


J Med Chem 56: 3090-101 (2013)


Article DOI: 10.1021/jm400194n
BindingDB Entry DOI: 10.7270/Q2QJ7JNF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400338
PNG
(CHEMBL2181522)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1ncccn1 |r|
Show InChI InChI=1S/C25H30N8O2/c1-3-26-25(34)29-19-7-5-18(6-8-19)22-30-21-15-32(24-27-10-4-11-28-24)12-9-20(21)23(31-22)33-13-14-35-16-17(33)2/h4-8,10-11,17H,3,9,12-16H2,1-2H3,(H2,26,29,34)/t17-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR by FRET assay


J Med Chem 55: 10958-71 (2012)


Article DOI: 10.1021/jm301389h
BindingDB Entry DOI: 10.7270/Q2125TSR
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126913
PNG
(CHEMBL3628966)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(-c3cncc(N)c3)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C33H27Cl2N7O/c1-20-7-8-28-25(11-20)30(21-12-23(36)16-37-15-21)29-9-10-33(17-42(28)29,22-5-3-2-4-6-22)40-32(43)31-26(34)13-24(14-27(31)35)41-18-38-39-19-41/h2-8,11-16,18-19H,9-10,17,36H2,1H3,(H,40,43)/t33-/s2
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400336
PNG
(CHEMBL2181524)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1cnccn1 |r|
Show InChI InChI=1S/C25H30N8O2/c1-3-27-25(34)29-19-6-4-18(5-7-19)23-30-21-15-32(22-14-26-9-10-28-22)11-8-20(21)24(31-23)33-12-13-35-16-17(33)2/h4-7,9-10,14,17H,3,8,11-13,15-16H2,1-2H3,(H2,27,29,34)/t17-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR by FRET assay


J Med Chem 55: 10958-71 (2012)


Article DOI: 10.1021/jm301389h
BindingDB Entry DOI: 10.7270/Q2125TSR
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126949
PNG
(CHEMBL3628954)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(C)c2)c(Cl)c1 |r|
Show InChI InChI=1/C29H26Cl2N6O/c1-17-5-4-6-20(11-17)29(10-9-25-22(14-29)26-8-7-18(2)15-36(26)35-25)33-28(38)27-23(30)12-21(13-24(27)31)37-16-32-19(3)34-37/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,33,38)/t29-/s2
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1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126941
PNG
(CHEMBL3628838)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(C)c2)c(Cl)c1 |r|
Show InChI InChI=1/C29H27ClN6O/c1-18-5-4-6-21(13-18)29(12-11-26-24(15-29)27-10-7-19(2)16-35(27)34-26)32-28(37)23-9-8-22(14-25(23)30)36-17-31-20(3)33-36/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,37)/t29-/s2
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2.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50430785
PNG
(CHEMBL2334766)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2[C@H]3CC[C@@H](Cc2c(n1)N1CCOC[C@@H]1C)N3C(=O)COC |r,THB:31:30:19.14.20:17.16|
Show InChI InChI=1S/C26H34N6O4/c1-4-27-26(34)28-18-7-5-17(6-8-18)24-29-23-20(25(30-24)31-11-12-36-14-16(31)2)13-19-9-10-21(23)32(19)22(33)15-35-3/h5-8,16,19,21H,4,9-15H2,1-3H3,(H2,27,28,34)/t16-,19-,21+/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by flu...


J Med Chem 56: 3090-101 (2013)


Article DOI: 10.1021/jm400194n
BindingDB Entry DOI: 10.7270/Q2QJ7JNF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400349
PNG
(CHEMBL2181651)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CCN(Cc2c(n1)N1CCOC[C@@H]1C)c1ncccn1 |r|
Show InChI InChI=1S/C25H30N8O2/c1-3-26-25(34)29-19-7-5-18(6-8-19)22-30-21-9-12-32(24-27-10-4-11-28-24)15-20(21)23(31-22)33-13-14-35-16-17(33)2/h4-8,10-11,17H,3,9,12-16H2,1-2H3,(H2,26,29,34)/t17-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR by FRET assay


J Med Chem 55: 10958-71 (2012)


Article DOI: 10.1021/jm301389h
BindingDB Entry DOI: 10.7270/Q2125TSR
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400347
PNG
(CHEMBL2181653)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CCN(Cc2c(n1)N1CCOC[C@@H]1C)c1cnccn1 |r|
Show InChI InChI=1S/C25H30N8O2/c1-3-27-25(34)29-19-6-4-18(5-7-19)23-30-21-8-11-32(22-14-26-9-10-28-22)15-20(21)24(31-23)33-12-13-35-16-17(33)2/h4-7,9-10,14,17H,3,8,11-13,15-16H2,1-2H3,(H2,27,29,34)/t17-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR by FRET assay


J Med Chem 55: 10958-71 (2012)


Article DOI: 10.1021/jm301389h
BindingDB Entry DOI: 10.7270/Q2125TSR
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126912
PNG
(CHEMBL3628965)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(-c3nn[nH]n3)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H23Cl2N9O/c1-17-7-8-23-20(11-17)25(27-35-37-38-36-27)24-9-10-29(14-40(23)24,18-5-3-2-4-6-18)34-28(41)26-21(30)12-19(13-22(26)31)39-15-32-33-16-39/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,34,41)(H,35,36,37,38)/t29-/s2
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2.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126855
PNG
(CHEMBL3628962)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(\C=N\O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H24Cl2N6O2/c1-18-7-8-25-21(11-18)22(14-34-39)26-9-10-29(15-37(25)26,19-5-3-2-4-6-19)35-28(38)27-23(30)12-20(13-24(27)31)36-16-32-33-17-36/h2-8,11-14,16-17,39H,9-10,15H2,1H3,(H,35,38)/b34-14+/t29-/s2
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2.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428127
PNG
(CHEMBL2331689)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1ccnc(C)n1 |r|
Show InChI InChI=1S/C26H32N8O2/c1-4-27-26(35)30-20-7-5-19(6-8-20)24-31-22-15-33(23-9-11-28-18(3)29-23)12-10-21(22)25(32-24)34-13-14-36-16-17(34)2/h5-9,11,17H,4,10,12-16H2,1-3H3,(H2,27,30,35)/t17-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay


ACS Med Chem Lett 4: 103-7 (2013)


Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126917
PNG
(CHEMBL3629112)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)=O)c2c1)(NC(=O)c1ncc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C28H23ClN6O3/c1-17-7-8-22-20(11-17)24(27(37)38)23-9-10-28(14-35(22)23,18-5-3-2-4-6-18)33-26(36)25-21(29)12-19(13-30-25)34-15-31-32-16-34/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,33,36)(H,37,38)/t28-/s2
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50430791
PNG
(CHEMBL2334758)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2C[C@@H]3CC[C@@H](N3S(C)(=O)=O)c2c(n1)N1CCOC[C@@H]1C |r,THB:21:20:14.25.15:18.17|
Show InChI InChI=1S/C24H32N6O4S/c1-4-25-24(31)26-17-7-5-16(6-8-17)22-27-19-13-18-9-10-20(30(18)35(3,32)33)21(19)23(28-22)29-11-12-34-14-15(29)2/h5-8,15,18,20H,4,9-14H2,1-3H3,(H2,25,26,31)/t15-,18-,20+/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by flu...


J Med Chem 56: 3090-101 (2013)


Article DOI: 10.1021/jm400194n
BindingDB Entry DOI: 10.7270/Q2QJ7JNF
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126915
PNG
(CHEMBL3629110)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(N)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C29H25ClN6O2/c1-18-7-10-24-22(13-18)26(27(31)37)25-11-12-29(15-36(24)25,19-5-3-2-4-6-19)34-28(38)21-9-8-20(14-23(21)30)35-16-32-33-17-35/h2-10,13-14,16-17H,11-12,15H2,1H3,(H2,31,37)(H,34,38)/t29-/s2
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2.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126926
PNG
(CHEMBL3628835)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3c(CCC(O)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1 |r|
Show InChI InChI=1/C32H30ClN5O3/c1-20-8-12-28-26(16-20)24(11-13-30(39)40)29-14-15-32(18-37(28)29,22-6-4-3-5-7-22)35-31(41)25-10-9-23(17-27(25)33)38-19-34-21(2)36-38/h3-10,12,16-17,19H,11,13-15,18H2,1-2H3,(H,35,41)(H,39,40)/t32-/s2
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2.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428126
PNG
(CHEMBL2331676)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1cc(C)ncn1 |r|
Show InChI InChI=1S/C26H32N8O2/c1-4-27-26(35)30-20-7-5-19(6-8-20)24-31-22-14-33(23-13-17(2)28-16-29-23)10-9-21(22)25(32-24)34-11-12-36-15-18(34)3/h5-8,13,16,18H,4,9-12,14-15H2,1-3H3,(H2,27,30,35)/t18-/m0/s1
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2.70n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay


ACS Med Chem Lett 4: 103-7 (2013)


Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428136
PNG
(CHEMBL2331682)
Show SMILES FCCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOCC1)c1ncccn1
Show InChI InChI=1S/C24H27FN8O2/c25-7-10-28-24(34)29-18-4-2-17(3-5-18)21-30-20-16-33(23-26-8-1-9-27-23)11-6-19(20)22(31-21)32-12-14-35-15-13-32/h1-5,8-9H,6-7,10-16H2,(H2,28,29,34)
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2.70n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay


ACS Med Chem Lett 4: 103-7 (2013)


Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125972
PNG
(CHEMBL3627894)
Show SMILES COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(F)c1 |r|
Show InChI InChI=1/C26H20Cl3FN6O2/c1-13-32-12-36(35-13)16-7-19(28)24(20(29)8-16)26(37)31-11-17(14-4-3-5-15(30)6-14)25-33-21-9-18(27)23(38-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)/t17-/s2
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428134
PNG
(CHEMBL2331684)
Show SMILES C[C@H]1COCCN1c1nc(nc2CN(CCc12)c1ncccn1)-c1ccc(Nc2nn(C)c(=O)[nH]2)cc1 |r|
Show InChI InChI=1S/C25H28N10O2/c1-16-15-37-13-12-35(16)22-19-8-11-34(24-26-9-3-10-27-24)14-20(19)29-21(30-22)17-4-6-18(7-5-17)28-23-31-25(36)33(2)32-23/h3-7,9-10,16H,8,11-15H2,1-2H3,(H2,28,31,32,36)/t16-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay


ACS Med Chem Lett 4: 103-7 (2013)


Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126856
PNG
(CHEMBL3628963)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(CC(O)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C30H25Cl2N5O3/c1-18-7-8-25-21(11-18)22(14-27(38)39)26-9-10-30(15-37(25)26,19-5-3-2-4-6-19)35-29(40)28-23(31)12-20(13-24(28)32)36-16-33-34-17-36/h2-8,11-13,16-17H,9-10,14-15H2,1H3,(H,35,40)(H,38,39)/t30-/s2
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400359
PNG
(CHEMBL2181664)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(Cc2c(n1)N1CCOCC1)c1ncccn1
Show InChI InChI=1S/C23H26N8O2/c1-2-24-23(32)27-17-6-4-16(5-7-17)20-28-19-15-31(22-25-8-3-9-26-22)14-18(19)21(29-20)30-10-12-33-13-11-30/h3-9H,2,10-15H2,1H3,(H2,24,27,32)
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3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR by FRET assay


J Med Chem 55: 10958-71 (2012)


Article DOI: 10.1021/jm301389h
BindingDB Entry DOI: 10.7270/Q2125TSR
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126942
PNG
(CHEMBL3628947)
Show SMILES COc1cccc(c1)[C@]1(CCc2nn3cc(C)ccc3c2C1)NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1 |r|
Show InChI InChI=1/C29H27ClN6O2/c1-18-7-10-27-24-15-29(12-11-26(24)34-35(27)16-18,20-5-4-6-22(13-20)38-3)32-28(37)23-9-8-21(14-25(23)30)36-17-31-19(2)33-36/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,37)/t29-/s2
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343759
PNG
(1-ethyl-3-(4-(6-(2-hydroxypropan-2-yl)-4-morpholin...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2sc(cc2n1)C(C)(C)O
Show InChI InChI=1S/C22H27N5O3S/c1-4-23-21(28)24-15-7-5-14(6-8-15)19-25-16-13-17(22(2,3)29)31-18(16)20(26-19)27-9-11-30-12-10-27/h5-8,13,29H,4,9-12H2,1-3H3,(H2,23,24,28)
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3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of mTOR


J Med Chem 55: 10958-71 (2012)


Article DOI: 10.1021/jm301389h
BindingDB Entry DOI: 10.7270/Q2125TSR
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126944
PNG
(CHEMBL3628949)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(Cl)c2)c(Cl)c1 |r|
Show InChI InChI=1/C28H23Cl3N6O/c1-16-6-7-25-21-13-28(18-4-3-5-19(29)10-18,9-8-24(21)35-36(25)14-16)33-27(38)26-22(30)11-20(12-23(26)31)37-15-32-17(2)34-37/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,33,38)/t28-/s2
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3.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428128
PNG
(CHEMBL2331688)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C25H29FN8O2/c1-3-27-25(35)30-19-6-4-17(5-7-19)22-31-21-14-33(24-28-12-18(26)13-29-24)9-8-20(21)23(32-22)34-10-11-36-15-16(34)2/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H2,27,30,35)/t16-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay


ACS Med Chem Lett 4: 103-7 (2013)


Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125980
PNG
(CHEMBL3627900)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2cc(=O)c3c(C)ccc(F)c3[nH]2)c(Cl)c1 |r|
Show InChI InChI=1/C28H21Cl2F2N5O2/c1-14-6-7-22(32)27-25(14)24(38)11-23(35-27)19(16-4-3-5-17(31)8-16)12-33-28(39)26-20(29)9-18(10-21(26)30)37-13-34-15(2)36-37/h3-11,13,19H,12H2,1-2H3,(H,33,39)(H,35,38)/t19-/s2
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3.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400334
PNG
(CHEMBL2181526)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1nc(C)ns1 |r|
Show InChI InChI=1S/C24H30N8O2S/c1-4-25-23(33)27-18-7-5-17(6-8-18)21-28-20-13-31(24-26-16(3)30-35-24)10-9-19(20)22(29-21)32-11-12-34-14-15(32)2/h5-8,15H,4,9-14H2,1-3H3,(H2,25,27,33)/t15-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR by FRET assay


J Med Chem 55: 10958-71 (2012)


Article DOI: 10.1021/jm301389h
BindingDB Entry DOI: 10.7270/Q2125TSR
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125975
PNG
(CHEMBL3627873)
Show SMILES Cc1cc2nc([nH]c2cc1C)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r|
Show InChI InChI=1/C26H22Cl2N6O/c1-15-8-22-23(9-16(15)2)33-25(32-22)19(17-6-4-3-5-7-17)12-29-26(35)24-20(27)10-18(11-21(24)28)34-13-30-31-14-34/h3-11,13-14,19H,12H2,1-2H3,(H,29,35)(H,32,33)/t19-/s2
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3.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125978
PNG
(CHEMBL3627898 | US10189819, Example 77)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2cnc3[nH]c(C)cc3c2)c(Cl)c1 |r|
Show InChI InChI=1/C26H21Cl2FN6O/c1-14-6-17-7-18(11-30-25(17)33-14)21(16-4-3-5-19(29)8-16)12-31-26(36)24-22(27)9-20(10-23(24)28)35-13-32-15(2)34-35/h3-11,13,21H,12H2,1-2H3,(H,30,33)(H,31,36)/t21-/s2
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400357
PNG
(CHEMBL2181665)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(Cc2c(n1)N1CCOCC1)S(C)(=O)=O
Show InChI InChI=1S/C20H26N6O4S/c1-3-21-20(27)22-15-6-4-14(5-7-15)18-23-17-13-26(31(2,28)29)12-16(17)19(24-18)25-8-10-30-11-9-25/h4-7H,3,8-13H2,1-2H3,(H2,21,22,27)
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3.70n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR by FRET assay


J Med Chem 55: 10958-71 (2012)


Article DOI: 10.1021/jm301389h
BindingDB Entry DOI: 10.7270/Q2125TSR
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428123
PNG
(CHEMBL2331680 | GDC-0349)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C1COC1 |r|
Show InChI InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay


ACS Med Chem Lett 4: 103-7 (2013)


Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50430796
PNG
(CHEMBL2334754)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2C[C@H]3CC[C@H](N3C)c2c(n1)N1CCOC[C@@H]1C |r,THB:21:20:14.22.15:18.17|
Show InChI InChI=1S/C24H32N6O2/c1-4-25-24(31)26-17-7-5-16(6-8-17)22-27-19-13-18-9-10-20(29(18)3)21(19)23(28-22)30-11-12-32-14-15(30)2/h5-8,15,18,20H,4,9-14H2,1-3H3,(H2,25,26,31)/t15-,18+,20-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by flu...


J Med Chem 56: 3090-101 (2013)


Article DOI: 10.1021/jm400194n
BindingDB Entry DOI: 10.7270/Q2QJ7JNF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50430797
PNG
(CHEMBL2334753)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2C[C@@H]3CC[C@@H](N3C)c2c(n1)N1CCOC[C@@H]1C |r,THB:21:20:14.22.15:18.17|
Show InChI InChI=1S/C24H32N6O2/c1-4-25-24(31)26-17-7-5-16(6-8-17)22-27-19-13-18-9-10-20(29(18)3)21(19)23(28-22)30-11-12-32-14-15(30)2/h5-8,15,18,20H,4,9-14H2,1-3H3,(H2,25,26,31)/t15-,18-,20+/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by flu...


J Med Chem 56: 3090-101 (2013)


Article DOI: 10.1021/jm400194n
BindingDB Entry DOI: 10.7270/Q2QJ7JNF
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126946
PNG
(CHEMBL3628951)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2ccc(F)cc2)c(Cl)c1 |r|
Show InChI InChI=1/C28H23Cl2FN6O/c1-16-3-8-25-21-13-28(18-4-6-19(31)7-5-18,10-9-24(21)35-36(25)14-16)33-27(38)26-22(29)11-20(12-23(26)30)37-15-32-17(2)34-37/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,33,38)/t28-/s2
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4.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 5437-43 (2015)


BindingDB Entry DOI: 10.7270/Q2B859X6
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428129
PNG
(CHEMBL2331679)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H30N6O4S/c1-4-23-22(29)24-17-7-5-16(6-8-17)20-25-19-13-27(33(3,30)31)10-9-18(19)21(26-20)28-11-12-32-14-15(28)2/h5-8,15H,4,9-14H2,1-3H3,(H2,23,24,29)/t15-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay


ACS Med Chem Lett 4: 103-7 (2013)


Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3
More data for this
Ligand-Target Pair
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