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Compile Data Set for Download or QSAR

Found 442 hits with Last Name = 'aramaki' and Initial = 'y'   
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
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
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
Beta-adrenergic receptor kinase 2


(Homo sapiens (Human))		BDBM50257340
PNG
(CHEMBL4072828)
Show SMILES FC(F)(F)c1ccccc1CNC(=O)c1cccc(NCc2nnc3-c4ccncc4OCCn23)c1
Show InChI InChI=1S/C25H21F3N6O2/c26-25(27,28)20-7-2-1-4-17(20)13-31-24(35)16-5-3-6-18(12-16)30-15-22-32-33-23-19-8-9-29-14-21(19)36-11-10-34(22)23/h1-9,12,14,30H,10-11,13,15H2,(H,31,35)
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Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins fo...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
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
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
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))		BDBM50173313
PNG
(CHEMBL1738878)
Show SMILES CCCn1c(CNc2cccc(c2)C(=O)NCc2c(F)cccc2F)nnc1-c1ccncn1
Show InChI InChI=1S/C24H23F2N7O/c1-2-11-33-22(31-32-23(33)21-9-10-27-15-30-21)14-28-17-6-3-5-16(12-17)24(34)29-13-18-19(25)7-4-8-20(18)26/h3-10,12,15,28H,2,11,13-14H2,1H3,(H,29,34)
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n/an/a 1.20n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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
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 1.40n/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))		BDBM50088321
PNG
(CHEMBL292548 | Dimethyl-(tetrahydro-pyran-4-yl)-{4...)
Show SMILES Cc1ccc(cc1)-c1ccc2OCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C32H36N2O3/c1-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-19-37-31)32(35)33-29-11-6-24(7-12-29)22-34(2,3)30-15-17-36-18-16-30/h4-13,20-21,30H,14-19,22H2,1-3H3/p+1
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n/an/a 1.40n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES

J Med Chem 43: 2049-63 (2000)


BindingDB Entry DOI: 10.7270/Q26D5S75
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 Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES

J Med Chem 43: 2049-63 (2000)


BindingDB Entry DOI: 10.7270/Q26D5S75
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
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50088302
PNG
(CHEMBL56565 | Dimethyl-(tetrahydro-pyran-4-yl)-(4-...)
Show SMILES C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(ccc3OCC2)-c2ccc(cc2)C(F)(F)F)cc1)C1CCOCC1 |t:11|
Show InChI InChI=1S/C32H33F3N2O3/c1-37(2,29-14-16-39-17-15-29)21-22-3-10-28(11-4-22)36-31(38)25-13-18-40-30-12-7-24(19-26(30)20-25)23-5-8-27(9-6-23)32(33,34)35/h3-12,19-20,29H,13-18,21H2,1-2H3/p+1
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n/an/a 1.5n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES

J Med Chem 43: 2049-63 (2000)


BindingDB Entry DOI: 10.7270/Q26D5S75
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
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))		BDBM50257447
PNG
(CHEMBL4073882)
Show SMILES Fc1cccc(F)c1CNC(=O)c1cccc(NCc2nnc3-c4ccncc4OCCn23)c1
Show InChI InChI=1S/C24H20F2N6O2/c25-19-5-2-6-20(26)18(19)12-29-24(33)15-3-1-4-16(11-15)28-14-22-30-31-23-17-7-8-27-13-21(17)34-10-9-32(22)23/h1-8,11,13,28H,9-10,12,14H2,(H,29,33)
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Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubat...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
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
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))		BDBM50257340
PNG
(CHEMBL4072828)
Show SMILES FC(F)(F)c1ccccc1CNC(=O)c1cccc(NCc2nnc3-c4ccncc4OCCn23)c1
Show InChI InChI=1S/C25H21F3N6O2/c26-25(27,28)20-7-2-1-4-17(20)13-31-24(35)16-5-3-6-18(12-16)30-15-22-32-33-23-19-8-9-29-14-21(19)36-11-10-34(22)23/h1-9,12,14,30H,10-11,13,15H2,(H,31,35)
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n/an/a 1.80n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 2


(Homo sapiens (Human))		BDBM50257328
PNG
(CHEMBL4082775)
Show SMILES O=C(NCc1ccccc1)c1cccc(NCc2nc(n[nH]2)-c2ccncc2)c1
Show InChI InChI=1S/C22H20N6O/c29-22(25-14-16-5-2-1-3-6-16)18-7-4-8-19(13-18)24-15-20-26-21(28-27-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H,25,29)(H,26,27,28)
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Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins fo...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50088322
PNG
((4-{[7-(4-Ethoxy-phenyl)-2,3-dihydro-benzo[b]oxepi...)
Show SMILES CCOc1ccc(cc1)-c1ccc2OCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:17|
Show InChI InChI=1S/C33H38N2O4/c1-4-38-31-12-7-25(8-13-31)26-9-14-32-28(21-26)22-27(15-20-39-32)33(36)34-29-10-5-24(6-11-29)23-35(2,3)30-16-18-37-19-17-30/h5-14,21-22,30H,4,15-20,23H2,1-3H3/p+1
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES

J Med Chem 43: 2049-63 (2000)


BindingDB Entry DOI: 10.7270/Q26D5S75
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 1.80n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES

J Med Chem 43: 2049-63 (2000)


BindingDB Entry DOI: 10.7270/Q26D5S75
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))		BDBM50257343
PNG
(CHEMBL4086046)
Show SMILES CCCn1c(CNc2cccc(c2)C(=O)NCc2ccccc2C(F)(F)F)nnc1-c1ccncn1
Show InChI InChI=1S/C25H24F3N7O/c1-2-12-35-22(33-34-23(35)21-10-11-29-16-32-21)15-30-19-8-5-7-17(13-19)24(36)31-14-18-6-3-4-9-20(18)25(26,27)28/h3-11,13,16,30H,2,12,14-15H2,1H3,(H,31,36)
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n/an/a 1.90n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
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
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))		BDBM50088319
PNG
(CHEMBL62339 | Dimethyl-(4-{[3-(4-piperidin-1-yl-ph...)
Show SMILES C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(ccc3CCC2)-c2ccc(cc2)N2CCCCC2)cc1)C1CCOCC1 |t:11|
Show InChI InChI=1S/C37H45N3O2/c1-40(2,36-19-23-42-24-20-36)27-28-9-15-34(16-10-28)38-37(41)32-8-6-7-29-11-12-31(25-33(29)26-32)30-13-17-35(18-14-30)39-21-4-3-5-22-39/h9-18,25-26,36H,3-8,19-24,27H2,1-2H3/p+1
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n/an/a 2.20n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES

J Med Chem 43: 2049-63 (2000)


BindingDB Entry DOI: 10.7270/Q26D5S75
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
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
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))		BDBM50257445
PNG
(CHEMBL4095659)
Show SMILES COc1ccccc1CNC(=O)c1cccc(NCc2nnc([nH]2)-c2ccncc2)c1
Show InChI InChI=1S/C23H22N6O2/c1-31-20-8-3-2-5-18(20)14-26-23(30)17-6-4-7-19(13-17)25-15-21-27-22(29-28-21)16-9-11-24-12-10-16/h2-13,25H,14-15H2,1H3,(H,26,30)(H,27,28,29)
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n/an/a 3n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50088311
PNG
(CHEMBL61208 | Dimethyl-(tetrahydro-thiopyran-4-yl)...)
Show SMILES Cc1ccc(cc1)-c1ccc2OCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCSCC2)cc1 |c:15|
Show InChI InChI=1S/C32H36N2O2S/c1-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-17-36-31)32(35)33-29-11-6-24(7-12-29)22-34(2,3)30-15-18-37-19-16-30/h4-13,20-21,30H,14-19,22H2,1-3H3/p+1
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n/an/a 3.10n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES

J Med Chem 43: 2049-63 (2000)


BindingDB Entry DOI: 10.7270/Q26D5S75
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 3.10n/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
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50088306
PNG
((1-Ethyl-propyl)-dimethyl-{4-[(7-p-tolyl-2,3-dihyd...)
Show SMILES CCC(CC)[N+](C)(C)Cc1ccc(NC(=O)C2=Cc3cc(ccc3OCC2)-c2ccc(C)cc2)cc1 |t:16|
Show InChI InChI=1S/C32H38N2O2/c1-6-30(7-2)34(4,5)22-24-10-15-29(16-11-24)33-32(35)27-18-19-36-31-17-14-26(20-28(31)21-27)25-12-8-23(3)9-13-25/h8-17,20-21,30H,6-7,18-19,22H2,1-5H3/p+1
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n/an/a 3.30n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES

J Med Chem 43: 2049-63 (2000)


BindingDB Entry DOI: 10.7270/Q26D5S75
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 2


(Homo sapiens (Human))		BDBM50257365
PNG
(CHEMBL4083276)
Show SMILES CCn1c(CNc2cccc(c2)C(=O)NCc2ccccc2)nnc1-c1ccncc1
Show InChI InChI=1S/C24H24N6O/c1-2-30-22(28-29-23(30)19-11-13-25-14-12-19)17-26-21-10-6-9-20(15-21)24(31)27-16-18-7-4-3-5-8-18/h3-15,26H,2,16-17H2,1H3,(H,27,31)
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n/an/a 3.30n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins fo...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50088312
PNG
(CHEMBL62180 | Dimethyl-(4-{[3-(4-pyrrolidin-1-yl-p...)
Show SMILES C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(ccc3CCC2)-c2ccc(cc2)N2CCCC2)cc1)C1CCOCC1 |t:11|
Show InChI InChI=1S/C36H43N3O2/c1-39(2,35-18-22-41-23-19-35)26-27-8-14-33(15-9-27)37-36(40)31-7-5-6-28-10-11-30(24-32(28)25-31)29-12-16-34(17-13-29)38-20-3-4-21-38/h8-17,24-25,35H,3-7,18-23,26H2,1-2H3/p+1
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n/an/a 3.80n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES

J Med Chem 43: 2049-63 (2000)


BindingDB Entry DOI: 10.7270/Q26D5S75
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))		BDBM50257426
PNG
(CHEMBL4077447)
Show SMILES Clc1ccccc1CNC(=O)c1cccc(NCc2nnc([nH]2)-c2ccncc2)c1
Show InChI InChI=1S/C22H19ClN6O/c23-19-7-2-1-4-17(19)13-26-22(30)16-5-3-6-18(12-16)25-14-20-27-21(29-28-20)15-8-10-24-11-9-15/h1-12,25H,13-14H2,(H,26,30)(H,27,28,29)
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n/an/a 3.90n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubat...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 2


(Homo sapiens (Human))		BDBM50257344
PNG
(CHEMBL4065690)
Show SMILES Cc1c(CNc2cccc(c2)C(=O)NCc2ccccc2)[nH]nc1-c1ccncc1
Show InChI InChI=1S/C24H23N5O/c1-17-22(28-29-23(17)19-10-12-25-13-11-19)16-26-21-9-5-8-20(14-21)24(30)27-15-18-6-3-2-4-7-18/h2-14,26H,15-16H2,1H3,(H,27,30)(H,28,29)
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n/an/a 4.30n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins fo...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50088325
PNG
(CHEMBL62598 | Dimethyl-(4-oxo-cyclohexyl)-{4-[(7-p...)
Show SMILES Cc1ccc(cc1)-c1ccc2OCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCC(=O)CC2)cc1 |c:15|
Show InChI InChI=1S/C33H36N2O3/c1-23-4-8-25(9-5-23)26-10-17-32-28(20-26)21-27(18-19-38-32)33(37)34-29-11-6-24(7-12-29)22-35(2,3)30-13-15-31(36)16-14-30/h4-12,17,20-21,30H,13-16,18-19,22H2,1-3H3/p+1
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n/an/a 4.5n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES

J Med Chem 43: 2049-63 (2000)


BindingDB Entry DOI: 10.7270/Q26D5S75
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50184401
PNG
((S)-(-)-9-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:27.28|
Show InChI InChI=1S/C41H52N4O4S/c1-4-7-24-48-25-26-49-38-16-11-32(12-17-38)33-13-20-40-35(27-33)28-34(10-8-9-23-44(40)21-5-2)41(46)43-36-14-18-39(19-15-36)50(47)30-37-29-42-31-45(37)22-6-3/h11-20,27-29,31H,4-10,21-26,30H2,1-3H3,(H,43,46)
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n/an/a 4.70n/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
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 5.30n/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
Beta-adrenergic receptor kinase 2


(Homo sapiens (Human))		BDBM50257350
PNG
(CHEMBL1738877)
Show SMILES Cn1c(CNc2cccc(c2)C(=O)NCc2ccccc2C(F)(F)F)nnc1-c1ccncc1
Show InChI InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)
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n/an/a 5.40n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins fo...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))		BDBM50257330
PNG
(CHEMBL4071398)
Show SMILES OCCn1c(CNc2cccc(c2)C(=O)NCc2ccccc2C(F)(F)F)nnc1-c1ccncc1
Show InChI InChI=1S/C25H23F3N6O2/c26-25(27,28)21-7-2-1-4-19(21)15-31-24(36)18-5-3-6-20(14-18)30-16-22-32-33-23(34(22)12-13-35)17-8-10-29-11-9-17/h1-11,14,30,35H,12-13,15-16H2,(H,31,36)
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n/an/a 5.5n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubat...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(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 5.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2b 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
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))		BDBM50257328
PNG
(CHEMBL4082775)
Show SMILES O=C(NCc1ccccc1)c1cccc(NCc2nc(n[nH]2)-c2ccncc2)c1
Show InChI InChI=1S/C22H20N6O/c29-22(25-14-16-5-2-1-3-6-16)18-7-4-8-19(13-18)24-15-20-26-21(28-27-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H,25,29)(H,26,27,28)
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n/an/a 6.10n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
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 6.80n/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
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))		BDBM50257342
PNG
(CHEMBL4103972)
Show SMILES Cn1c(CNc2cccc(c2)C(=O)NCc2c(F)cccc2F)nnc1-c1ccncn1
Show InChI InChI=1S/C22H19F2N7O/c1-31-20(29-30-21(31)19-8-9-25-13-28-19)12-26-15-5-2-4-14(10-15)22(32)27-11-16-17(23)6-3-7-18(16)24/h2-10,13,26H,11-12H2,1H3,(H,27,32)
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n/an/a 6.80n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubat...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50088315
PNG
((3-Hydroxy-propyl)-dimethyl-{4-[(7-p-tolyl-2,3-dih...)
Show SMILES Cc1ccc(cc1)-c1ccc2OCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)CCCO)cc1 |c:15|
Show InChI InChI=1S/C30H34N2O3/c1-22-5-9-24(10-6-22)25-11-14-29-27(19-25)20-26(15-18-35-29)30(34)31-28-12-7-23(8-13-28)21-32(2,3)16-4-17-33/h5-14,19-20,33H,4,15-18,21H2,1-3H3/p+1
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n/an/a 6.80n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES

J Med Chem 43: 2049-63 (2000)


BindingDB Entry DOI: 10.7270/Q26D5S75
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM50257503
PNG
(CHEMBL4067877)
Show SMILES O=C(NCc1ccccc1)c1cccc(NCc2nc(c[nH]2)-c2ccncc2)c1
Show InChI InChI=1S/C23H21N5O/c29-23(27-14-17-5-2-1-3-6-17)19-7-4-8-20(13-19)25-16-22-26-15-21(28-22)18-9-11-24-12-10-18/h1-13,15,25H,14,16H2,(H,26,28)(H,27,29)
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n/an/a 7.30n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))		BDBM50257365
PNG
(CHEMBL4083276)
Show SMILES CCn1c(CNc2cccc(c2)C(=O)NCc2ccccc2)nnc1-c1ccncc1
Show InChI InChI=1S/C24H24N6O/c1-2-30-22(28-29-23(30)19-11-13-25-14-12-19)17-26-21-10-6-9-20(15-21)24(31)27-16-18-7-4-3-5-8-18/h3-15,26H,2,16-17H2,1H3,(H,27,31)
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n/an/a 7.5n/an/an/an/an/an/a



Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...

J Med Chem 60: 6942-6990 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00443
BindingDB Entry DOI: 10.7270/Q280552Z
More data for this
Ligand-Target Pair
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