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Compile Data Set for Download or QSAR

Found 306 hits with Last Name = 'miyamoto' and Initial = 'n'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50399537
PNG
(CHEMBL2180604)
Show SMILES Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
Show InChI InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)
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n/an/a 0.0930n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 60 mins by AlphaScreen assay in presence of 1000 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50422828
PNG
(CENICRIVIROC | CENICRIVIROC MESYLATE | TAK-652 | T...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC |r,w:27.28|
Show InChI InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/t50-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432398
PNG
(CHEMBL2348996)
Show SMILES Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(C)n1
Show InChI InChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)
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n/an/a 0.190n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 60 mins by AlphaScreen assay in presence of 1000 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184396
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-isobutyl-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1nncn1CCC |w:27.28|
Show InChI InChI=1S/C40H51N5O4S/c1-5-7-22-48-23-24-49-36-15-10-31(11-16-36)32-12-19-38-34(25-32)26-33(9-8-21-44(38)27-30(3)4)40(46)42-35-13-17-37(18-14-35)50(47)28-39-43-41-29-45(39)20-6-2/h10-19,25-26,29-30H,5-9,20-24,27-28H2,1-4H3,(H,42,46)
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n/an/a 0.190n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50422828
PNG
(CENICRIVIROC | CENICRIVIROC MESYLATE | TAK-652 | T...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC |r,w:27.28|
Show InChI InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/t50-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184399
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-[(1-methy...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(Cc3cnn(C)c3)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:30.32|
Show InChI InChI=1S/C42H50N6O4S/c1-4-6-21-51-22-23-52-39-14-9-33(10-15-39)34-11-18-41-36(24-34)25-35(8-7-20-47(41)29-32-26-44-46(3)28-32)42(49)45-37-12-16-40(17-13-37)53(50)30-38-27-43-31-48(38)19-5-2/h9-18,24-28,31H,4-8,19-23,29-30H2,1-3H3,(H,45,49)
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n/an/a 0.210n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184398
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:26.27|
Show InChI InChI=1S/C40H50N4O4S/c1-4-7-23-47-24-25-48-37-15-10-31(11-16-37)32-12-19-39-34(26-32)27-33(9-8-22-43(39)20-5-2)40(45)42-35-13-17-38(18-14-35)49(46)29-36-28-41-30-44(36)21-6-3/h10-19,26-28,30H,4-9,20-25,29H2,1-3H3,(H,42,45)
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n/an/a 0.240n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184400
PNG
((S)-(-)-9-{4-[2-(butoxy)ethoxy]phenyl}-1-isobutyl-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:28.29|
Show InChI InChI=1S/C42H54N4O4S/c1-5-7-23-49-24-25-50-39-16-11-33(12-17-39)34-13-20-41-36(26-34)27-35(10-8-9-22-45(41)29-32(3)4)42(47)44-37-14-18-40(19-15-37)51(48)30-38-28-43-31-46(38)21-6-2/h11-20,26-28,31-32H,5-10,21-25,29-30H2,1-4H3,(H,44,47)
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n/an/a 0.480n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50444208
PNG
(CHEMBL3093579 | D3RKN_15)
Show SMILES Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)c(=O)n1-c1ccccc1
Show InChI InChI=1S/C30H24FN5O4/c1-18-7-12-23(30(39)36(18)21-5-3-2-4-6-21)29(38)32-20-10-13-25(24(31)15-20)40-22-11-14-27-33-26(17-35(27)16-22)34-28(37)19-8-9-19/h2-7,10-17,19H,8-9H2,1H3,(H,32,38)(H,34,37)
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n/an/a 0.610n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition m...

Bioorg Med Chem 21: 7686-98 (2013)


Article DOI: 10.1016/j.bmc.2013.10.028
BindingDB Entry DOI: 10.7270/Q28W3FRF
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50444209
PNG
(CHEMBL3093581)
Show SMILES Fc1cc(NC(=O)c2cccn(-c3ccccc3)c2=O)ccc1Oc1ccc2nc(NC(=O)C3CC3)cn2c1
Show InChI InChI=1S/C29H22FN5O4/c30-23-15-19(31-28(37)22-7-4-14-35(29(22)38)20-5-2-1-3-6-20)10-12-24(23)39-21-11-13-26-32-25(17-34(26)16-21)33-27(36)18-8-9-18/h1-7,10-18H,8-9H2,(H,31,37)(H,33,36)
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n/an/a 0.680n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition m...

Bioorg Med Chem 21: 7686-98 (2013)


Article DOI: 10.1016/j.bmc.2013.10.028
BindingDB Entry DOI: 10.7270/Q28W3FRF
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50444210
PNG
(CHEMBL3093582)
Show SMILES Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
Show InChI InChI=1S/C29H23FN6O4/c1-17-7-11-21(29(39)36(17)20-5-3-2-4-6-20)28(38)31-19-10-12-23(22(30)15-19)40-26-14-13-25-32-24(16-35(25)34-26)33-27(37)18-8-9-18/h2-7,10-16,18H,8-9H2,1H3,(H,31,38)(H,33,37)
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n/an/a 0.770n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition m...

Bioorg Med Chem 21: 7686-98 (2013)


Article DOI: 10.1016/j.bmc.2013.10.028
BindingDB Entry DOI: 10.7270/Q28W3FRF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184402
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1nncn1CCC |w:26.27|
Show InChI InChI=1S/C39H49N5O4S/c1-4-7-23-47-24-25-48-35-15-10-30(11-16-35)31-12-19-37-33(26-31)27-32(9-8-22-43(37)20-5-2)39(45)41-34-13-17-36(18-14-34)49(46)28-38-42-40-29-44(38)21-6-3/h10-19,26-27,29H,4-9,20-25,28H2,1-3H3,(H,41,45)
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n/an/a 0.950n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50399537
PNG
(CHEMBL2180604)
Show SMILES Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
Show InChI InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)
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n/an/a 0.950n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432408
PNG
(CHEMBL2348998)
Show SMILES Cc1cc(nn1C)C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1
Show InChI InChI=1S/C22H21N7O3/c1-13-10-17(26-28(13)2)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)
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n/an/a 0.960n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432399
PNG
(CHEMBL2349006)
Show SMILES Fc1cccc(c1)C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1
Show InChI InChI=1S/C23H18FN5O3/c24-16-4-1-3-15(11-16)23(31)25-17-5-2-6-18(12-17)32-21-10-9-20-26-19(13-29(20)28-21)27-22(30)14-7-8-14/h1-6,9-14H,7-8H2,(H,25,31)(H,27,30)
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n/an/a 1n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184403
PNG
(7-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-N-(4-((1-p...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |c:26|
Show InChI InChI=1S/C40H50N4O4S/c1-5-7-21-47-22-23-48-37-13-8-31(9-14-37)32-10-17-39-34(24-32)25-33(18-20-43(39)27-30(3)4)40(45)42-35-11-15-38(16-12-35)49(46)28-36-26-41-29-44(36)19-6-2/h8-17,24-26,29-30H,5-7,18-23,27-28H2,1-4H3,(H,42,45)
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n/an/a 1n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432415
PNG
(CHEMBL2349005)
Show SMILES CC(=O)Nc1cn2nc(Oc3cccc(NC(=O)c4cccc(F)c4)c3)ccc2n1
Show InChI InChI=1S/C21H16FN5O3/c1-13(28)23-18-12-27-19(25-18)8-9-20(26-27)30-17-7-3-6-16(11-17)24-21(29)14-4-2-5-15(22)10-14/h2-12H,1H3,(H,23,28)(H,24,29)
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n/an/a 1.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 3


(Homo sapiens (Human))		BDBM50399537
PNG
(CHEMBL2180604)
Show SMILES Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
Show InChI InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR3 (unknown origin) by AlphaScreen assay

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432397
PNG
(CHEMBL2348989)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CCOCC4)cn3n2)c1
Show InChI InChI=1S/C26H22F3N5O4/c27-26(28,29)18-4-1-3-17(13-18)25(36)30-19-5-2-6-20(14-19)38-23-8-7-22-31-21(15-34(22)33-23)32-24(35)16-9-11-37-12-10-16/h1-8,13-16H,9-12H2,(H,30,36)(H,32,35)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 60 mins by AlphaScreen assay in presence of 1000 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50399537
PNG
(CHEMBL2180604)
Show SMILES Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
Show InChI InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 1000 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432401
PNG
(CHEMBL2348991)
Show SMILES Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2F)n(C)n1
Show InChI InChI=1S/C22H20FN7O3/c1-12-9-17(29(2)27-12)22(32)24-16-10-14(5-6-15(16)23)33-20-8-7-19-25-18(11-30(19)28-20)26-21(31)13-3-4-13/h5-11,13H,3-4H2,1-2H3,(H,24,32)(H,26,31)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50182869
PNG
(CHEMBL439521 | N-((S)-2-amino-3-((S)-1-((S)-1-((2S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)-c1nnn[nH]1)-c1nnn[nH]1
Show InChI InChI=1S/C34H44N18O6/c1-16(2)10-24(39-32(56)25(17(3)4)40-30(54)22(35)15-36-34(58)29-45-51-52-46-29)31(55)38-23(11-18-8-6-5-7-9-18)26(53)33(57)37-21-13-19(27-41-47-48-42-27)12-20(14-21)28-43-49-50-44-28/h5-9,12-14,16-17,22-26,53H,10-11,15,35H2,1-4H3,(H,36,58)(H,37,57)(H,38,55)(H,39,56)(H,40,54)(H,41,42,47,48)(H,43,44,49,50)(H,45,46,51,52)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay

Bioorg Med Chem Lett 18: 1643-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.056
BindingDB Entry DOI: 10.7270/Q2J38S96
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432406
PNG
(CHEMBL2348995)
Show SMILES Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(n1)-c1ccccc1
Show InChI InChI=1S/C27H23N7O3/c1-17-14-22(34(31-17)20-7-3-2-4-8-20)27(36)28-19-6-5-9-21(15-19)37-25-13-12-24-29-23(16-33(24)32-25)30-26(35)18-10-11-18/h2-9,12-16,18H,10-11H2,1H3,(H,28,36)(H,30,35)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432400
PNG
(CHEMBL2348990)
Show SMILES Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2Cl)n(C)n1
Show InChI InChI=1S/C22H20ClN7O3/c1-12-9-17(29(2)27-12)22(32)24-16-10-14(5-6-15(16)23)33-20-8-7-19-25-18(11-30(19)28-20)26-21(31)13-3-4-13/h5-11,13H,3-4H2,1-2H3,(H,24,32)(H,26,31)
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n/an/a 1.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425719
PNG
(CHEMBL2316217)
Show SMILES CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]1CCOc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C31H45F2N5O5/c1-4-42-22-15-21-16-38(30(41)27(36-28(39)19(2)34-3)20-9-12-31(32,33)13-10-20)25(18-37(21)17-22)29(40)35-24-11-14-43-26-8-6-5-7-23(24)26/h5-8,19-22,24-25,27,34H,4,9-18H2,1-3H3,(H,35,40)(H,36,39)/t19-,21+,22+,24+,25-,27-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432412
PNG
(CHEMBL2349002)
Show SMILES O=C(Nc1cn2nc(Oc3cccc(NC(=O)c4ccncc4)c3)ccc2n1)C1CC1
Show InChI InChI=1S/C22H18N6O3/c29-21(15-8-10-23-11-9-15)24-16-2-1-3-17(12-16)31-20-7-6-19-25-18(13-28(19)27-20)26-22(30)14-4-5-14/h1-3,6-14H,4-5H2,(H,24,29)(H,26,30)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432411
PNG
(CHEMBL2349001)
Show SMILES O=C(Nc1cn2nc(Oc3cccc(NC(=O)c4ccno4)c3)ccc2n1)C1CC1
Show InChI InChI=1S/C20H16N6O4/c27-19(12-4-5-12)24-16-11-26-17(23-16)6-7-18(25-26)29-14-3-1-2-13(10-14)22-20(28)15-8-9-21-30-15/h1-3,6-12H,4-5H2,(H,22,28)(H,24,27)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432409
PNG
(CHEMBL2348999)
Show SMILES Cn1nncc1C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1
Show InChI InChI=1S/C20H18N8O3/c1-27-15(10-21-26-27)20(30)22-13-3-2-4-14(9-13)31-18-8-7-17-23-16(11-28(17)25-18)24-19(29)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H,22,30)(H,24,29)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 1.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432410
PNG
(CHEMBL2349000)
Show SMILES Cc1cc(on1)C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1
Show InChI InChI=1S/C21H18N6O4/c1-12-9-16(31-26-12)21(29)22-14-3-2-4-15(10-14)30-19-8-7-18-23-17(11-27(18)25-19)24-20(28)13-5-6-13/h2-4,7-11,13H,5-6H2,1H3,(H,22,29)(H,24,28)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432398
PNG
(CHEMBL2348996)
Show SMILES Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(C)n1
Show InChI InChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184398
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:26.27|
Show InChI InChI=1S/C40H50N4O4S/c1-4-7-23-47-24-25-48-37-15-10-31(11-16-37)32-12-19-39-34(26-32)27-33(9-8-22-43(39)20-5-2)40(45)42-35-13-17-38(18-14-35)49(46)29-36-28-41-30-44(36)21-6-3/h10-19,26-28,30H,4-9,20-25,29H2,1-3H3,(H,42,45)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425721
PNG
(CHEMBL2311586)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCC(F)(F)CC1)C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C29H39F4N5O4/c1-17(34-2)25(39)36-24(18-7-10-28(30,31)11-8-18)27(41)38-14-19-13-29(32,33)16-37(19)15-22(38)26(40)35-21-9-12-42-23-6-4-3-5-20(21)23/h3-6,17-19,21-22,24,34H,7-16H2,1-2H3,(H,35,40)(H,36,39)/t17-,19+,21+,22-,24-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50444212
PNG
(CHEMBL3093583 | D3RKN_14)
Show SMILES Fc1cc(NC(=O)c2cccn(-c3ccccc3)c2=O)ccc1Oc1ccc2nc(NC(=O)C3CC3)cn2n1
Show InChI InChI=1S/C28H21FN6O4/c29-21-15-18(30-27(37)20-7-4-14-34(28(20)38)19-5-2-1-3-6-19)10-11-22(21)39-25-13-12-24-31-23(16-35(24)33-25)32-26(36)17-8-9-17/h1-7,10-17H,8-9H2,(H,30,37)(H,32,36)
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n/an/a 1.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 2 uM of ATP addition measu...

Bioorg Med Chem 21: 7686-98 (2013)


Article DOI: 10.1016/j.bmc.2013.10.028
BindingDB Entry DOI: 10.7270/Q28W3FRF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184399
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-[(1-methy...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(Cc3cnn(C)c3)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:30.32|
Show InChI InChI=1S/C42H50N6O4S/c1-4-6-21-51-22-23-52-39-14-9-33(10-15-39)34-11-18-41-36(24-34)25-35(8-7-20-47(41)29-32-26-44-46(3)28-32)42(49)45-37-12-16-40(17-13-37)53(50)30-38-27-43-31-48(38)19-5-2/h9-18,24-28,31H,4-8,19-23,29-30H2,1-3H3,(H,45,49)
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n/an/a 1.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50444209
PNG
(CHEMBL3093581)
Show SMILES Fc1cc(NC(=O)c2cccn(-c3ccccc3)c2=O)ccc1Oc1ccc2nc(NC(=O)C3CC3)cn2c1
Show InChI InChI=1S/C29H22FN5O4/c30-23-15-19(31-28(37)22-7-4-14-35(29(22)38)20-5-2-1-3-6-20)10-12-24(23)39-21-11-13-26-32-25(17-34(26)16-21)33-27(36)18-8-9-18/h1-7,10-18H,8-9H2,(H,31,37)(H,33,36)
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n/an/a 1.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 2 uM of ATP addition measu...

Bioorg Med Chem 21: 7686-98 (2013)


Article DOI: 10.1016/j.bmc.2013.10.028
BindingDB Entry DOI: 10.7270/Q28W3FRF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184398
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:26.27|
Show InChI InChI=1S/C40H50N4O4S/c1-4-7-23-47-24-25-48-37-15-10-31(11-16-37)32-12-19-39-34(26-32)27-33(9-8-22-43(39)20-5-2)40(45)42-35-13-17-38(18-14-35)49(46)29-36-28-41-30-44(36)21-6-3/h10-19,26-28,30H,4-9,20-25,29H2,1-3H3,(H,42,45)
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n/an/a 1.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432398
PNG
(CHEMBL2348996)
Show SMILES Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(C)n1
Show InChI InChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)
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n/an/a 1.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 1000 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50432404
PNG
(CHEMBL2348994)
Show SMILES Cc1cc(C(=O)Nc2ccc(C)c(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(C)n1
Show InChI InChI=1S/C23H23N7O3/c1-13-4-7-16(24-23(32)17-10-14(2)27-29(17)3)11-18(13)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)
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n/an/a 1.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP

Bioorg Med Chem 21: 2333-45 (2013)


Article DOI: 10.1016/j.bmc.2013.01.074
BindingDB Entry DOI: 10.7270/Q22B90C1
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50444210
PNG
(CHEMBL3093582)
Show SMILES Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
Show InChI InChI=1S/C29H23FN6O4/c1-17-7-11-21(29(39)36(17)20-5-3-2-4-6-20)28(38)31-19-10-12-23(22(30)15-19)40-26-14-13-25-32-24(16-35(25)34-26)33-27(37)18-8-9-18/h2-7,10-16,18H,8-9H2,1H3,(H,31,38)(H,33,37)
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n/an/a 1.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 2 uM of ATP addition measu...

Bioorg Med Chem 21: 7686-98 (2013)


Article DOI: 10.1016/j.bmc.2013.10.028
BindingDB Entry DOI: 10.7270/Q28W3FRF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184403
PNG
(7-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-N-(4-((1-p...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |c:26|
Show InChI InChI=1S/C40H50N4O4S/c1-5-7-21-47-22-23-48-37-13-8-31(9-14-37)32-10-17-39-34(24-32)25-33(18-20-43(39)27-30(3)4)40(45)42-35-11-15-38(16-12-35)49(46)28-36-26-41-29-44(36)19-6-2/h8-17,24-26,29-30H,5-7,18-23,27-28H2,1-4H3,(H,42,45)
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n/an/a 1.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50444208
PNG
(CHEMBL3093579 | D3RKN_15)
Show SMILES Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)c(=O)n1-c1ccccc1
Show InChI InChI=1S/C30H24FN5O4/c1-18-7-12-23(30(39)36(18)21-5-3-2-4-6-21)29(38)32-20-10-13-25(24(31)15-20)40-22-11-14-27-33-26(17-35(27)16-22)34-28(37)19-8-9-19/h2-7,10-17,19H,8-9H2,1H3,(H,32,38)(H,34,37)
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n/an/a 1.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 2 uM of ATP addition measu...

Bioorg Med Chem 21: 7686-98 (2013)


Article DOI: 10.1016/j.bmc.2013.10.028
BindingDB Entry DOI: 10.7270/Q28W3FRF
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425728
PNG
(CHEMBL2365533)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C29H43N5O4/c1-19(30-2)27(35)32-26(20-9-4-3-5-10-20)29(37)34-17-21-11-8-15-33(21)18-24(34)28(36)31-23-14-16-38-25-13-7-6-12-22(23)25/h6-7,12-13,19-21,23-24,26,30H,3-5,8-11,14-18H2,1-2H3,(H,31,36)(H,32,35)/t19-,21+,23+,24-,26-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184400
PNG
((S)-(-)-9-{4-[2-(butoxy)ethoxy]phenyl}-1-isobutyl-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:28.29|
Show InChI InChI=1S/C42H54N4O4S/c1-5-7-23-49-24-25-50-39-16-11-33(12-17-39)34-13-20-41-36(26-34)27-35(10-8-9-22-45(41)29-32(3)4)42(47)44-37-14-18-40(19-15-37)51(48)30-38-28-43-31-46(38)21-6-2/h11-20,26-28,31-32H,5-10,21-25,29-30H2,1-4H3,(H,44,47)
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184402
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1nncn1CCC |w:26.27|
Show InChI InChI=1S/C39H49N5O4S/c1-4-7-23-47-24-25-48-35-15-10-30(11-16-35)31-12-19-37-33(26-31)27-32(9-8-22-43(37)20-5-2)39(45)41-34-13-17-36(18-14-34)49(46)28-38-42-40-29-44(38)21-6-3/h10-19,26-27,29H,4-9,20-25,28H2,1-3H3,(H,41,45)
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n/an/a 2.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50444213
PNG
(CHEMBL3093585)
Show SMILES Cn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
Show InChI InChI=1S/C27H22FN7O4/c1-33-14-19(27(38)35(33)18-5-3-2-4-6-18)26(37)29-17-9-10-21(20(28)13-17)39-24-12-11-23-30-22(15-34(23)32-24)31-25(36)16-7-8-16/h2-6,9-16H,7-8H2,1H3,(H,29,37)(H,31,36)
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n/an/a 2.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 2 uM of ATP addition measu...

Bioorg Med Chem 21: 7686-98 (2013)


Article DOI: 10.1016/j.bmc.2013.10.028
BindingDB Entry DOI: 10.7270/Q28W3FRF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184399
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-[(1-methy...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(Cc3cnn(C)c3)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:30.32|
Show InChI InChI=1S/C42H50N6O4S/c1-4-6-21-51-22-23-52-39-14-9-33(10-15-39)34-11-18-41-36(24-34)25-35(8-7-20-47(41)29-32-26-44-46(3)28-32)42(49)45-37-12-16-40(17-13-37)53(50)30-38-27-43-31-48(38)19-5-2/h9-18,24-28,31H,4-8,19-23,29-30H2,1-3H3,(H,45,49)
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n/an/a 2.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184396
PNG
((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-isobutyl-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1nncn1CCC |w:27.28|
Show InChI InChI=1S/C40H51N5O4S/c1-5-7-22-48-23-24-49-36-15-10-31(11-16-36)32-12-19-38-34(25-32)26-33(9-8-21-44(38)27-30(3)4)40(46)42-35-13-17-37(18-14-35)50(47)28-39-43-41-29-45(39)20-6-2/h10-19,25-26,29-30H,5-9,20-24,27-28H2,1-4H3,(H,42,46)
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n/an/a 2.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from CCR5 expressed in CHO cells

J Med Chem 49: 2037-48 (2006)


Article DOI: 10.1021/jm0509703
BindingDB Entry DOI: 10.7270/Q23N2303
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425722
PNG
(CHEMBL2316215)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCC(F)(F)CC1)C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C29H41F2N5O4/c1-18(32-2)26(37)34-25(19-9-12-29(30,31)13-10-19)28(39)36-16-20-6-5-14-35(20)17-23(36)27(38)33-22-11-15-40-24-8-4-3-7-21(22)24/h3-4,7-8,18-20,22-23,25,32H,5-6,9-17H2,1-2H3,(H,33,38)(H,34,37)/t18-,20-,22+,23-,25-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
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