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Compile Data Set for Download or QSAR

Found 149 hits with Last Name = 'elder' and Initial = 'a'   
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 8


(Homo sapiens (Human))
BDBM50185909
PNG
(2-(3-((1-(3-(2-chlorophenoxy)benzyl)piperidin-4-yl...)
Show SMILES CC(C)(N1CCC(C1)(C(=O)NC1CCN(Cc2cccc(Oc3ccccc3Cl)c2)CC1)c1ccccc1)C(O)=O
Show InChI InChI=1S/C33H38ClN3O4/c1-32(2,31(39)40)37-20-17-33(23-37,25-10-4-3-5-11-25)30(38)35-26-15-18-36(19-16-26)22-24-9-8-12-27(21-24)41-29-14-7-6-13-28(29)34/h3-14,21,26H,15-20,22-23H2,1-2H3,(H,35,38)(H,39,40)
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6n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185912
PNG
(2-(4-{1-[3-(2-chloro-phenoxy)-benzyl]-piperidin-4-...)
Show SMILES CC(C)(N1CCC(CC1)(C(=O)NC1CCN(Cc2cccc(Oc3ccccc3Cl)c2)CC1)c1ccccc1)C(O)=O
Show InChI InChI=1S/C34H40ClN3O4/c1-33(2,32(40)41)38-21-17-34(18-22-38,26-10-4-3-5-11-26)31(39)36-27-15-19-37(20-16-27)24-25-9-8-12-28(23-25)42-30-14-7-6-13-29(30)35/h3-14,23,27H,15-22,24H2,1-2H3,(H,36,39)(H,40,41)
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9n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185908
PNG
(1-ethyl-4-phenyl-piperidine-4-carboxylic acid {1-[...)
Show SMILES CCN1CCC(CC1)(C(=O)NC1CCN(Cc2cccc(Oc3ccccc3OC)c2)CC1)c1ccccc1
Show InChI InChI=1S/C33H41N3O3/c1-3-35-22-18-33(19-23-35,27-11-5-4-6-12-27)32(37)34-28-16-20-36(21-17-28)25-26-10-9-13-29(24-26)39-31-15-8-7-14-30(31)38-2/h4-15,24,28H,3,16-23,25H2,1-2H3,(H,34,37)
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11n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185910
PNG
(1-ethyl-4-phenyl-piperidine-4-carboxylic acid {1-[...)
Show SMILES CCN1CCC(CC1)(C(=O)NC1CCN(Cc2cccc(Oc3ccccc3Cl)c2)CC1)c1ccccc1
Show InChI InChI=1S/C32H38ClN3O2/c1-2-35-21-17-32(18-22-35,26-10-4-3-5-11-26)31(37)34-27-15-19-36(20-16-27)24-25-9-8-12-28(23-25)38-30-14-7-6-13-29(30)33/h3-14,23,27H,2,15-22,24H2,1H3,(H,34,37)
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15n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185906
PNG
(1-[3-(2-chlorophenoxy)benzyl]-4-{[(1-ethyl-4-pheny...)
Show SMILES CCN1CCC(CC1)(C(=O)NC1(CCN(Cc2cccc(Oc3ccccc3Cl)c2)CC1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C33H38ClN3O4/c1-2-36-19-15-32(16-20-36,26-10-4-3-5-11-26)30(38)35-33(31(39)40)17-21-37(22-18-33)24-25-9-8-12-27(23-25)41-29-14-7-6-13-28(29)34/h3-14,23H,2,15-22,24H2,1H3,(H,35,38)(H,39,40)
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23n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185904
PNG
((+/-) 3-phenyl-pyrrolidine-3-carboxylic acid {1-[3...)
Show SMILES Clc1ccccc1Oc1cccc(CN2CCC(CC2)NC(=O)C2(CCNC2)c2ccccc2)c1
Show InChI InChI=1S/C29H32ClN3O2/c30-26-11-4-5-12-27(26)35-25-10-6-7-22(19-25)20-33-17-13-24(14-18-33)32-28(34)29(15-16-31-21-29)23-8-2-1-3-9-23/h1-12,19,24,31H,13-18,20-21H2,(H,32,34)
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27n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185902
PNG
(1-[3-(2-methoxy-phenoxy)-benzyl]-4-[(4-phenyl-pipe...)
Show SMILES COc1ccccc1Oc1cccc(CN2CCC(CC2)(NC(=O)C2(CCNCC2)c2ccccc2)C(O)=O)c1
Show InChI InChI=1S/C32H37N3O5/c1-39-27-12-5-6-13-28(27)40-26-11-7-8-24(22-26)23-35-20-16-32(17-21-35,30(37)38)34-29(36)31(14-18-33-19-15-31)25-9-3-2-4-10-25/h2-13,22,33H,14-21,23H2,1H3,(H,34,36)(H,37,38)
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60n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185905
PNG
(4-phenyl-piperidine-4-carboxylic acid {1-[3-(2-met...)
Show SMILES COc1ccccc1Oc1cccc(CN2CCC(CC2)NC(=O)C2(CCNCC2)c2ccccc2)c1
Show InChI InChI=1S/C31H37N3O3/c1-36-28-12-5-6-13-29(28)37-27-11-7-8-24(22-27)23-34-20-14-26(15-21-34)33-30(35)31(16-18-32-19-17-31)25-9-3-2-4-10-25/h2-13,22,26,32H,14-21,23H2,1H3,(H,33,35)
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62n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185915
PNG
(1-(4-chloro-phenyl)-cyclohexanecarboxylic acid {1-...)
Show SMILES COc1ccccc1Oc1cccc(CN2CCC(CC2)NC(=O)C2(CCCCC2)c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C32H37ClN2O3/c1-37-29-10-3-4-11-30(29)38-28-9-7-8-24(22-28)23-35-20-16-27(17-21-35)34-31(36)32(18-5-2-6-19-32)25-12-14-26(33)15-13-25/h3-4,7-15,22,27H,2,5-6,16-21,23H2,1H3,(H,34,36)
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250n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185907
PNG
(CHEMBL210322 | N-{1-[3-(2-methoxy-phenoxy)-benzyl]...)
Show SMILES COc1ccccc1Oc1cccc(CN2CCC(CC2)NC(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C27H30N2O3/c1-31-25-12-5-6-13-26(25)32-24-11-7-10-22(18-24)20-29-16-14-23(15-17-29)28-27(30)19-21-8-3-2-4-9-21/h2-13,18,23H,14-17,19-20H2,1H3,(H,28,30)
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250n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50185905
PNG
(4-phenyl-piperidine-4-carboxylic acid {1-[3-(2-met...)
Show SMILES COc1ccccc1Oc1cccc(CN2CCC(CC2)NC(=O)C2(CCNCC2)c2ccccc2)c1
Show InChI InChI=1S/C31H37N3O3/c1-36-28-12-5-6-13-29(28)37-27-11-7-8-24(22-27)23-34-20-14-26(15-21-34)33-30(35)31(16-18-32-19-17-31)25-9-3-2-4-10-25/h2-13,22,26,32H,14-21,23H2,1H3,(H,33,35)
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800n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG expressed in HEK293 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185911
PNG
(CHEMBL205692 | N-[1-(3-phenoxy-benzyl)-piperidin-4...)
Show SMILES O=C(Cc1ccccc1)NC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
Show InChI InChI=1S/C26H28N2O2/c29-26(19-21-8-3-1-4-9-21)27-23-14-16-28(17-15-23)20-22-10-7-13-25(18-22)30-24-11-5-2-6-12-24/h1-13,18,23H,14-17,19-20H2,(H,27,29)
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1.40E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185903
PNG
(1-(3-phenoxy-benzyl)-piperidine-4-carboxylic acid ...)
Show SMILES CCOC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
Show InChI InChI=1S/C21H25NO3/c1-2-24-21(23)18-11-13-22(14-12-18)16-17-7-6-10-20(15-17)25-19-8-4-3-5-9-19/h3-10,15,18H,2,11-14,16H2,1H3
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2.60E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185916
PNG
(1-(3-phenoxy-benzyl)-piperidine-4-carboxylic acid ...)
Show SMILES CCNC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
Show InChI InChI=1S/C21H26N2O2/c1-2-22-21(24)18-11-13-23(14-12-18)16-17-7-6-10-20(15-17)25-19-8-4-3-5-9-19/h3-10,15,18H,2,11-14,16H2,1H3,(H,22,24)
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9.10E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185913
PNG
(CHEMBL381354 | N-[1-(3-phenoxy-benzyl)-piperidin-4...)
Show SMILES CCC(=O)NC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
Show InChI InChI=1S/C21H26N2O2/c1-2-21(24)22-18-11-13-23(14-12-18)16-17-7-6-10-20(15-17)25-19-8-4-3-5-9-19/h3-10,15,18H,2,11-14,16H2,1H3,(H,22,24)
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9.20E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50185906
PNG
(1-[3-(2-chlorophenoxy)benzyl]-4-{[(1-ethyl-4-pheny...)
Show SMILES CCN1CCC(CC1)(C(=O)NC1(CCN(Cc2cccc(Oc3ccccc3Cl)c2)CC1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C33H38ClN3O4/c1-2-36-19-15-32(16-20-36,26-10-4-3-5-11-26)30(38)35-33(31(39)40)17-21-37(22-18-33)24-25-9-8-12-27(23-25)41-29-14-7-6-13-28(29)34/h3-14,23H,2,15-22,24H2,1H3,(H,35,38)(H,39,40)
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>1.00E+4n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG expressed in HEK293 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50185902
PNG
(1-[3-(2-methoxy-phenoxy)-benzyl]-4-[(4-phenyl-pipe...)
Show SMILES COc1ccccc1Oc1cccc(CN2CCC(CC2)(NC(=O)C2(CCNCC2)c2ccccc2)C(O)=O)c1
Show InChI InChI=1S/C32H37N3O5/c1-39-27-12-5-6-13-28(27)40-26-11-7-8-24(22-26)23-35-20-16-32(17-21-35,30(37)38)34-29(36)31(14-18-33-19-15-31)25-9-3-2-4-10-25/h2-13,22,33H,14-21,23H2,1H3,(H,34,36)(H,37,38)
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>1.00E+4n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG expressed in HEK293 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50185909
PNG
(2-(3-((1-(3-(2-chlorophenoxy)benzyl)piperidin-4-yl...)
Show SMILES CC(C)(N1CCC(C1)(C(=O)NC1CCN(Cc2cccc(Oc3ccccc3Cl)c2)CC1)c1ccccc1)C(O)=O
Show InChI InChI=1S/C33H38ClN3O4/c1-32(2,31(39)40)37-20-17-33(23-37,25-10-4-3-5-11-25)30(38)35-26-15-18-36(19-16-26)22-24-9-8-12-27(21-24)41-29-14-7-6-13-28(29)34/h3-14,21,26H,15-20,22-23H2,1-2H3,(H,35,38)(H,39,40)
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>1.00E+4n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG expressed in HEK293 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185914
PNG
(1-(3-phenoxybenzyl)piperidine-4-carboxylic acid | ...)
Show SMILES OC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
Show InChI InChI=1S/C19H21NO3/c21-19(22)16-9-11-20(12-10-16)14-15-5-4-8-18(13-15)23-17-6-2-1-3-7-17/h1-8,13,16H,9-12,14H2,(H,21,22)
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>3.00E+4n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Homo sapiens (Human))
BDBM50021645
PNG
((3-Phenyl-thioureido)-acetic acid | CHEMBL311337 |...)
Show SMILES OC(=O)CNC(=S)Nc1ccccc1
Show InChI InChI=1S/C9H10N2O2S/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H2,10,11,14)
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9.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Gamma-amino-N-butyrate transaminase


J Med Chem 30: 239-49 (1987)


BindingDB Entry DOI: 10.7270/Q2SF2V5K
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185909
PNG
(2-(3-((1-(3-(2-chlorophenoxy)benzyl)piperidin-4-yl...)
Show SMILES CC(C)(N1CCC(C1)(C(=O)NC1CCN(Cc2cccc(Oc3ccccc3Cl)c2)CC1)c1ccccc1)C(O)=O
Show InChI InChI=1S/C33H38ClN3O4/c1-32(2,31(39)40)37-20-17-33(23-37,25-10-4-3-5-11-25)30(38)35-26-15-18-36(19-16-26)22-24-9-8-12-27(21-24)41-29-14-7-6-13-28(29)34/h3-14,21,26H,15-20,22-23H2,1-2H3,(H,35,38)(H,39,40)
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Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50362985
PNG
(CHEMBL1945502)
Show SMILES COc1ccc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)cc1CCCN(C)C
Show InChI InChI=1S/C24H26ClN5OS/c1-30(2)10-4-5-15-11-18(7-9-21(15)31-3)27-24-26-14-16-12-22(32)28-20-13-17(25)6-8-19(20)23(16)29-24/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,28,32)(H,26,27,29)
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Gamma hydroxybutyric, GHB


(RAT)
BDBM50023573
PNG
(4-Cyclohexyl-4-hydroxy-but-2-enoic acid | CHEMBL17...)
Show SMILES OC(\C=C\C(O)=O)C1CCCCC1
Show InChI InChI=1S/C10H16O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h6-9,11H,1-5H2,(H,12,13)/b7-6+
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Centre de Neurochimie du CNRS

Curated by ChEMBL


Assay Description
Binding affinity towards [3H]-GHB binding site


J Med Chem 31: 893-7 (1988)


BindingDB Entry DOI: 10.7270/Q2JM28NC
More data for this
Ligand-Target Pair
Gamma hydroxybutyric, GHB


(RAT)
BDBM50023572
PNG
(CHEMBL354804 | Sodium; 4-hydroxy-but-2-enoate)
Show SMILES OC\C=C\C([O-])=O
Show InChI InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)/p-1/b2-1+
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n/an/a 3.5n/an/an/an/an/an/a



Centre de Neurochimie du CNRS

Curated by ChEMBL


Assay Description
Binding affinity towards [3H]-GHB binding site


J Med Chem 31: 893-7 (1988)


BindingDB Entry DOI: 10.7270/Q2JM28NC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185912
PNG
(2-(4-{1-[3-(2-chloro-phenoxy)-benzyl]-piperidin-4-...)
Show SMILES CC(C)(N1CCC(CC1)(C(=O)NC1CCN(Cc2cccc(Oc3ccccc3Cl)c2)CC1)c1ccccc1)C(O)=O
Show InChI InChI=1S/C34H40ClN3O4/c1-33(2,32(40)41)38-21-17-34(18-22-38,26-10-4-3-5-11-26)31(39)36-27-15-19-37(20-16-27)24-25-9-8-12-28(23-25)42-30-14-7-6-13-29(30)35/h3-14,23,27H,15-22,24H2,1-2H3,(H,36,39)(H,40,41)
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Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50362985
PNG
(CHEMBL1945502)
Show SMILES COc1ccc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)cc1CCCN(C)C
Show InChI InChI=1S/C24H26ClN5OS/c1-30(2)10-4-5-15-11-18(7-9-21(15)31-3)27-24-26-14-16-12-22(32)28-20-13-17(25)6-8-19(20)23(16)29-24/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,28,32)(H,26,27,29)
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK3


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50362988
PNG
(CHEMBL1945500)
Show SMILES CN(C)CCCc1cc(Cl)cc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C23H23Cl2N5S/c1-30(2)7-3-4-14-8-17(25)11-18(9-14)27-23-26-13-15-10-21(31)28-20-12-16(24)5-6-19(20)22(15)29-23/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3,(H,28,31)(H,26,27,29)
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK3


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50383031
PNG
(CHEMBL2031290)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NC(N)=Nc1ccc(C)c(NC(=O)c2ccc(cc2)-c2ccccc2)c1 |w:17.18|
Show InChI InChI=1S/C31H30N4O5/c1-19-10-15-24(33-31(32)35-30(37)23-16-26(38-2)28(40-4)27(17-23)39-3)18-25(19)34-29(36)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-18H,1-4H3,(H,34,36)(H3,32,33,35,37)
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Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labelled cyclopamine from human Smo receptor expressed in HEK293 cells after 2 hrs by fluorescence microscopy


J Med Chem 55: 1559-71 (2012)


Article DOI: 10.1021/jm2013369
BindingDB Entry DOI: 10.7270/Q24B32BR
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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n/an/a 7n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labelled cyclopamine from human Smo receptor expressed in HEK293 cells after 2 hrs by fluorescence microscopy


J Med Chem 55: 1559-71 (2012)


Article DOI: 10.1021/jm2013369
BindingDB Entry DOI: 10.7270/Q24B32BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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n/an/a 7n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay


J Med Chem 55: 1559-71 (2012)


Article DOI: 10.1021/jm2013369
BindingDB Entry DOI: 10.7270/Q24B32BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50362986
PNG
(CHEMBL1945501)
Show SMILES CN(C)CCCc1cc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)ccc1F
Show InChI InChI=1S/C23H23ClFN5S/c1-30(2)9-3-4-14-10-17(6-8-19(14)25)27-23-26-13-15-11-21(31)28-20-12-16(24)5-7-18(20)22(15)29-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,28,31)(H,26,27,29)
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK3


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50362984
PNG
(CHEMBL1945801)
Show SMILES CN(C)CCCc1cc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)ccc1C(F)(F)F
Show InChI InChI=1S/C24H23ClF3N5S/c1-33(2)9-3-4-14-10-17(6-8-19(14)24(26,27)28)30-23-29-13-15-11-21(34)31-20-12-16(25)5-7-18(20)22(15)32-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,31,34)(H,29,30,32)
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK3


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50362982
PNG
(CHEMBL1945170)
Show SMILES CN(C)CCCc1cccc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C23H24ClN5S/c1-29(2)10-4-6-15-5-3-7-18(11-15)26-23-25-14-16-12-21(30)27-20-13-17(24)8-9-19(20)22(16)28-23/h3,5,7-9,11,13-14H,4,6,10,12H2,1-2H3,(H,27,30)(H,25,26,28)
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50362981
PNG
(CHEMBL1945171)
Show SMILES CN(C)CCCc1ccc(C)c(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C24H26ClN5S/c1-15-6-7-16(5-4-10-30(2)3)11-20(15)28-24-26-14-17-12-22(31)27-21-13-18(25)8-9-19(21)23(17)29-24/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,27,31)(H,26,28,29)
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Gamma hydroxybutyric, GHB


(RAT)
BDBM50023574
PNG
(4-Hydroxy-pent-2-enoic acid | CHEMBL171595)
Show SMILES CC(O)\C=C\C(O)=O
Show InChI InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-4,6H,1H3,(H,7,8)/b3-2+
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Centre de Neurochimie du CNRS

Curated by ChEMBL


Assay Description
Binding affinity towards [3H]-GHB binding site


J Med Chem 31: 893-7 (1988)


BindingDB Entry DOI: 10.7270/Q2JM28NC
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50362976
PNG
(CHEMBL1945803)
Show SMILES CN(C)CCCc1cncc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C22H23ClN6S/c1-29(2)7-3-4-14-8-17(13-24-11-14)26-22-25-12-15-9-20(30)27-19-10-16(23)5-6-18(19)21(15)28-22/h5-6,8,10-13H,3-4,7,9H2,1-2H3,(H,27,30)(H,25,26,28)
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n/an/a 11n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FGFR1


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50362976
PNG
(CHEMBL1945803)
Show SMILES CN(C)CCCc1cncc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C22H23ClN6S/c1-29(2)7-3-4-14-8-17(13-24-11-14)26-22-25-12-15-9-20(30)27-19-10-16(23)5-6-18(19)21(15)28-22/h5-6,8,10-13H,3-4,7,9H2,1-2H3,(H,27,30)(H,25,26,28)
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185905
PNG
(4-phenyl-piperidine-4-carboxylic acid {1-[3-(2-met...)
Show SMILES COc1ccccc1Oc1cccc(CN2CCC(CC2)NC(=O)C2(CCNCC2)c2ccccc2)c1
Show InChI InChI=1S/C31H37N3O3/c1-36-28-12-5-6-13-29(28)37-27-11-7-8-24(22-27)23-34-20-14-26(15-21-34)33-30(35)31(16-18-32-19-17-31)25-9-3-2-4-10-25/h2-13,22,26,32H,14-21,23H2,1H3,(H,33,35)
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Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50362982
PNG
(CHEMBL1945170)
Show SMILES CN(C)CCCc1cccc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C23H24ClN5S/c1-29(2)10-4-6-15-5-3-7-18(11-15)26-23-25-14-16-12-21(30)27-20-13-17(24)8-9-19(20)22(16)28-23/h3,5,7-9,11,13-14H,4,6,10,12H2,1-2H3,(H,27,30)(H,25,26,28)
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n/an/a 12n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FGFR1


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50362982
PNG
(CHEMBL1945170)
Show SMILES CN(C)CCCc1cccc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C23H24ClN5S/c1-29(2)10-4-6-15-5-3-7-18(11-15)26-23-25-14-16-12-21(30)27-20-13-17(24)8-9-19(20)22(16)28-23/h3,5,7-9,11,13-14H,4,6,10,12H2,1-2H3,(H,27,30)(H,25,26,28)
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n/an/a 12n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK3


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50383020
PNG
(CHEMBL2031277)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NC(=O)Nc1ccc(C)c(NC(=O)c2ccc(cc2)-c2ccccc2)c1
Show InChI InChI=1S/C31H29N3O6/c1-19-10-15-24(32-31(37)34-30(36)23-16-26(38-2)28(40-4)27(17-23)39-3)18-25(19)33-29(35)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-18H,1-4H3,(H,33,35)(H2,32,34,36,37)
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n/an/a 13n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay


J Med Chem 55: 1559-71 (2012)


Article DOI: 10.1021/jm2013369
BindingDB Entry DOI: 10.7270/Q24B32BR
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50383029
PNG
(CHEMBL2031288)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NC(N)=Nc1ccc(C)c(NC(=O)c2ccc(cc2)-c2ccc(F)cc2)c1 |w:17.18|
Show InChI InChI=1S/C31H29FN4O5/c1-18-5-14-24(34-31(33)36-30(38)22-15-26(39-2)28(41-4)27(16-22)40-3)17-25(18)35-29(37)21-8-6-19(7-9-21)20-10-12-23(32)13-11-20/h5-17H,1-4H3,(H,35,37)(H3,33,34,36,38)
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n/an/a 14n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay


J Med Chem 55: 1559-71 (2012)


Article DOI: 10.1021/jm2013369
BindingDB Entry DOI: 10.7270/Q24B32BR
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50383031
PNG
(CHEMBL2031290)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NC(N)=Nc1ccc(C)c(NC(=O)c2ccc(cc2)-c2ccccc2)c1 |w:17.18|
Show InChI InChI=1S/C31H30N4O5/c1-19-10-15-24(33-31(32)35-30(37)23-16-26(38-2)28(40-4)27(17-23)39-3)18-25(19)34-29(36)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-18H,1-4H3,(H,34,36)(H3,32,33,35,37)
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n/an/a 15n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay


J Med Chem 55: 1559-71 (2012)


Article DOI: 10.1021/jm2013369
BindingDB Entry DOI: 10.7270/Q24B32BR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50362981
PNG
(CHEMBL1945171)
Show SMILES CN(C)CCCc1ccc(C)c(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C24H26ClN5S/c1-15-6-7-16(5-4-10-30(2)3)11-20(15)28-24-26-14-17-12-22(31)27-21-13-18(25)8-9-19(21)23(17)29-24/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,27,31)(H,26,28,29)
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n/an/a 18n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK3


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50362982
PNG
(CHEMBL1945170)
Show SMILES CN(C)CCCc1cccc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C23H24ClN5S/c1-29(2)10-4-6-15-5-3-7-18(11-15)26-23-25-14-16-12-21(30)27-20-13-17(24)8-9-19(20)22(16)28-23/h3,5,7-9,11,13-14H,4,6,10,12H2,1-2H3,(H,27,30)(H,25,26,28)
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n/an/a 19n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDGFRb


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50362976
PNG
(CHEMBL1945803)
Show SMILES CN(C)CCCc1cncc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C22H23ClN6S/c1-29(2)7-3-4-14-8-17(13-24-11-14)26-22-25-12-15-9-20(30)27-19-10-16(23)5-6-18(19)21(15)28-22/h5-6,8,10-13H,3-4,7,9H2,1-2H3,(H,27,30)(H,25,26,28)
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n/an/a 20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KIT


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50362986
PNG
(CHEMBL1945501)
Show SMILES CN(C)CCCc1cc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)ccc1F
Show InChI InChI=1S/C23H23ClFN5S/c1-30(2)9-3-4-14-10-17(6-8-19(14)25)27-23-26-13-15-11-21(31)28-20-12-16(24)5-7-18(20)22(15)29-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,28,31)(H,26,27,29)
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n/an/a 21n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50185904
PNG
((+/-) 3-phenyl-pyrrolidine-3-carboxylic acid {1-[3...)
Show SMILES Clc1ccccc1Oc1cccc(CN2CCC(CC2)NC(=O)C2(CCNC2)c2ccccc2)c1
Show InChI InChI=1S/C29H32ClN3O2/c30-26-11-4-5-12-27(26)35-25-10-6-7-22(19-25)20-33-17-13-24(14-18-33)32-28(34)29(15-16-31-21-29)23-8-2-1-3-9-23/h1-12,19,24,31H,13-18,20-21H2,(H,32,34)
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n/an/a 22n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8


J Med Chem 49: 2669-72 (2006)


Article DOI: 10.1021/jm050965z
BindingDB Entry DOI: 10.7270/Q2GH9HJX
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50362986
PNG
(CHEMBL1945501)
Show SMILES CN(C)CCCc1cc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)ccc1F
Show InChI InChI=1S/C23H23ClFN5S/c1-30(2)9-3-4-14-10-17(6-8-19(14)25)27-23-26-13-15-11-21(31)28-20-12-16(24)5-7-18(20)22(15)29-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,28,31)(H,26,27,29)
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n/an/a 23n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDGFRb


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50383020
PNG
(CHEMBL2031277)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NC(=O)Nc1ccc(C)c(NC(=O)c2ccc(cc2)-c2ccccc2)c1
Show InChI InChI=1S/C31H29N3O6/c1-19-10-15-24(32-31(37)34-30(36)23-16-26(38-2)28(40-4)27(17-23)39-3)18-25(19)33-29(35)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-18H,1-4H3,(H,33,35)(H2,32,34,36,37)
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n/an/a 24n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labelled cyclopamine from human Smo receptor expressed in HEK293 cells after 2 hrs by fluorescence microscopy


J Med Chem 55: 1559-71 (2012)


Article DOI: 10.1021/jm2013369
BindingDB Entry DOI: 10.7270/Q24B32BR
More data for this
Ligand-Target Pair
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