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Compile Data Set for Download or QSAR

Found 669 hits with Last Name = 'watson' and Initial = 'aj'   
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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187694
PNG
(CHEMBL3828165)
Show SMILES CCCCCCCCCCCCCCc1ccc(CP(O)(O)=O)cc1
Show InChI InChI=1S/C21H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)19-25(22,23)24/h15-18H,2-14,19H2,1H3,(H2,22,23,24)
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270n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human recombinant ATX using FS3 as substrate assessed as enzyme-inhibitor complex incubated for 2 hrs by Michaelis-Menten eq...


J Med Chem 59: 5604-21 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187694
PNG
(CHEMBL3828165)
Show SMILES CCCCCCCCCCCCCCc1ccc(CP(O)(O)=O)cc1
Show InChI InChI=1S/C21H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)19-25(22,23)24/h15-18H,2-14,19H2,1H3,(H2,22,23,24)
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280n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human recombinant ATX using FS3 as substrate assessed as enzyme-substrate-inhibitor complex incubated for 2 hrs by Michaelis...


J Med Chem 59: 5604-21 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187695
PNG
(CHEMBL1632521)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(O)(O)=O |r|
Show InChI InChI=1/C35H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(39)37-31(33(38)26-45(40,41)42)23-29-19-21-30(22-20-29)44-25-32-28(3)35(43-4)27(2)24-36-32/h19-22,24,31,33,38H,5-18,23,25-26H2,1-4H3,(H,37,39)(H2,40,41,42)/t31-,33-/s2
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390n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal V5/His6-tagged ATX expressed in HEK293 cells assessed as choline release at 0.5 uM using oleoyl-lysophosph...


J Med Chem 59: 5604-21 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187695
PNG
(CHEMBL1632521)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(O)(O)=O |r|
Show InChI InChI=1/C35H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(39)37-31(33(38)26-45(40,41)42)23-29-19-21-30(22-20-29)44-25-32-28(3)35(43-4)27(2)24-36-32/h19-22,24,31,33,38H,5-18,23,25-26H2,1-4H3,(H,37,39)(H2,40,41,42)/t31-,33-/s2
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1.30E+3n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal V5/His6-tagged ATX expressed in HEK293 cells assessed as choline release at 0.5 uM using oleoyl-lysophosph...


J Med Chem 59: 5604-21 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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n/an/a 0.0100n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX using FS3 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay


J Med Chem 59: 5604-21 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153906
PNG
(CHEMBL3775169)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(F)cc3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-14-3-8-11(6-15(14)24-2)19-7-20-16(8)21-12-5-13(22)10(18)4-9(12)17/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 0.410n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM4627
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2...)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
Show InChI InChI=1S/C17H16FN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
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n/an/a 0.75n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056504
PNG
(CHEMBL3334824)
Show SMILES CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187688
PNG
(CHEMBL3828650)
Show SMILES [H][C@]12CN(C[C@]1([H])CN(C2)C(=O)c1ccc(c(F)c1)S(N)(=O)=O)C(=O)OCc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1/C22H21F4N3O6S/c23-18-7-14(3-6-19(18)36(27,32)33)20(30)28-8-15-10-29(11-16(15)9-28)21(31)34-12-13-1-4-17(5-2-13)35-22(24,25)26/h1-7,15-16H,8-12H2,(H2,27,32,33)/t15-,16-/s2
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n/an/a 1n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged ATX expressed in HEK293E cells using lysophosphatidylcholine as substrate preincubated with enz...


J Med Chem 59: 5604-21 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056498
PNG
(CHEMBL3334818)
Show SMILES CC(C)[C@@H](NC(=O)NCc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C26H34ClN3O3/c1-18(2)22(29-24(32)28-16-19-8-6-5-7-9-19)23(31)30-15-14-26(33,25(3,4)17-30)20-10-12-21(27)13-11-20/h5-13,18,22,33H,14-17H2,1-4H3,(H2,28,29,32)/t22-,26+/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153979
PNG
(CHEMBL3774904)
Show SMILES COc1cc2ncnc(Nc3cc(O)ccc3F)c2cc1OC
Show InChI InChI=1S/C16H14FN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-13-5-9(21)3-4-11(13)17/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 1.10n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153902
PNG
(CHEMBL3775557)
Show SMILES COc1cc2ncnc(Nc3c(F)ccc(O)c3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-15-9(17)3-4-11(22)14(15)18/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 1.70n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187689
PNG
(CHEMBL3827513 | Example 9)
Show SMILES O=C(N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1)c1cc(ccn1)-c1cnn[nH]1
Show InChI InChI=1S/C24H22N8O/c33-23(21-11-17(5-7-25-21)22-13-27-31-30-22)32-8-6-20-18(14-32)12-26-24(29-20)28-19-9-15-3-1-2-4-16(15)10-19/h1-5,7,11-13,19H,6,8-10,14H2,(H,26,28,29)(H,27,30,31)
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n/an/a<1.70n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged ATX expressed in HEK293E cells using lysophosphatidylcholine as substrate preincubated with enz...


J Med Chem 59: 5604-21 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056503
PNG
(CHEMBL3334823)
Show SMILES C[C@@H](O)CNC(=O)N[C@H](C(C)C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C22H34ClN3O4/c1-14(2)18(25-20(29)24-12-15(3)27)19(28)26-11-10-22(30,21(4,5)13-26)16-6-8-17(23)9-7-16/h6-9,14-15,18,27,30H,10-13H2,1-5H3,(H2,24,25,29)/t15-,18-,22+/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056505
PNG
(CHEMBL3334825)
Show SMILES CC(C)[C@@H](NC(=O)CCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C24H37ClN2O4/c1-16(2)20(26-19(28)11-12-23(5,6)30)21(29)27-14-13-24(31,22(3,4)15-27)17-7-9-18(25)10-8-17/h7-10,16,20,30-31H,11-15H2,1-6H3,(H,26,28)/t20-,24+/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM241106
PNG
(US9409895, 17 | US9630945, 17)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)c1
Show InChI InChI=1S/C19H23Cl2N5O3/c20-14-8-13(9-15(21)10-14)12-29-19(28)26-6-4-16(5-7-26)23-18(27)3-1-2-17-11-22-25-24-17/h8-11,16H,1-7,12H2,(H,23,27)(H,22,24,25)
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University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX expressed in HEK cells using oleoyl-lysophosphatidylcholine as substrate preincubated for 20 mins followed by sub...


J Med Chem 59: 5604-21 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233915
PNG
(CHEMBL4102874)
Show SMILES [Na+].Cc1c(Sc2cccc(C([O-])=O)c2F)c2ccc(Cl)c(F)c2n1CC(=O)N1CC2(CC2)c2ccccc12
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n/an/a 2n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056502
PNG
(CHEMBL3334822)
Show SMILES C[C@@H](O)CC(=O)N[C@H](C(C)C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C22H33ClN2O4/c1-14(2)19(24-18(27)12-15(3)26)20(28)25-11-10-22(29,21(4,5)13-25)16-6-8-17(23)9-7-16/h6-9,14-15,19,26,29H,10-13H2,1-5H3,(H,24,27)/t15-,19-,22+/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056501
PNG
(CHEMBL3334821)
Show SMILES C[C@H](O)CNC(=O)N[C@H](C(C)C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C22H34ClN3O4/c1-14(2)18(25-20(29)24-12-15(3)27)19(28)26-11-10-22(30,21(4,5)13-26)16-6-8-17(23)9-7-16/h6-9,14-15,18,27,30H,10-13H2,1-5H3,(H2,24,25,29)/t15-,18+,22-/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056497
PNG
(CHEMBL3334817)
Show SMILES CC[C@H](C)NC(=O)N[C@H](C(C)C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C23H36ClN3O3/c1-7-16(4)25-21(29)26-19(15(2)3)20(28)27-13-12-23(30,22(5,6)14-27)17-8-10-18(24)11-9-17/h8-11,15-16,19,30H,7,12-14H2,1-6H3,(H2,25,26,29)/t16-,19+,23-/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056476
PNG
(CHEMBL3334728)
Show SMILES CC(C)[C@@H](NC(=O)N[C@@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C24H36ClN3O4/c1-15(2)20(27-22(31)26-18-9-10-19(29)13-18)21(30)28-12-11-24(32,23(3,4)14-28)16-5-7-17(25)8-6-16/h5-8,15,18-20,29,32H,9-14H2,1-4H3,(H2,26,27,31)/t18-,19+,20-,24+/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056497
PNG
(CHEMBL3334817)
Show SMILES CC[C@H](C)NC(=O)N[C@H](C(C)C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C23H36ClN3O3/c1-7-16(4)25-21(29)26-19(15(2)3)20(28)27-13-12-23(30,22(5,6)14-27)17-8-10-18(24)11-9-17/h8-11,15-16,19,30H,7,12-14H2,1-6H3,(H2,25,26,29)/t16-,19+,23-/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153903
PNG
(CHEMBL3775336)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(O)c3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-12-5-8-11(6-13(12)24-2)19-7-20-16(8)21-10-4-3-9(17)15(22)14(10)18/h3-7,22H,1-2H3,(H,19,20,21)
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University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056441
PNG
(CHEMBL3334725)
Show SMILES CC(C)[C@@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C24H36ClN3O3/c1-16(2)20(27-22(30)26-19-7-5-6-8-19)21(29)28-14-13-24(31,23(3,4)15-28)17-9-11-18(25)12-10-17/h9-12,16,19-20,31H,5-8,13-15H2,1-4H3,(H2,26,27,30)/t20-,24+/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
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))
BDBM4627
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2...)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
Show InChI InChI=1S/C17H16FN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
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University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after ...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50189403
PNG
(CHEMBL3828191)
Show SMILES COc1ccccc1C(=O)Nc1cc2n(C)c(=O)n(C)c2cc1N1CCNC[C@H]1C |r|
Show InChI InChI=1/C22H27N5O3/c1-14-13-23-9-10-27(14)17-12-19-18(25(2)22(29)26(19)3)11-16(17)24-21(28)15-7-5-6-8-20(15)30-4/h5-8,11-12,14,23H,9-10,13H2,1-4H3,(H,24,28)/t14-/s2
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n/an/a 2.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length BRPF1 in human HUT78 cell nuclear/chromatin extract after 45 mins by chemoproteomic competition binding assay


ACS Med Chem Lett 7: 552-7 (2016)


BindingDB Entry DOI: 10.7270/Q2S184G2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154001
PNG
(CHEMBL3775934)
Show SMILES COc1cc2ncnc(Nc3cc(O)cc(F)c3)c2cc1OC
Show InChI InChI=1S/C16H14FN3O3/c1-22-14-6-12-13(7-15(14)23-2)18-8-19-16(12)20-10-3-9(17)4-11(21)5-10/h3-8,21H,1-2H3,(H,18,19,20)
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University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153908
PNG
(CHEMBL3774489)
Show SMILES COc1cc2ncnc(Nc3cc(O)ccc3Cl)c2cc1OC
Show InChI InChI=1S/C16H14ClN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-13-5-9(21)3-4-11(13)17/h3-8,21H,1-2H3,(H,18,19,20)
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University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187690
PNG
(CHEMBL3827088)
Show SMILES Fc1ccc(Cc2ncnc3CCN(Cc23)C(=O)CCc2nc3ccccc3s2)cc1
Show InChI InChI=1S/C24H21FN4OS/c25-17-7-5-16(6-8-17)13-21-18-14-29(12-11-19(18)26-15-27-21)24(30)10-9-23-28-20-3-1-2-4-22(20)31-23/h1-8,15H,9-14H2
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University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using FS3 as substrate incubated for 30 mins by fluorescence assay


J Med Chem 59: 5604-21 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50187693
PNG
(CHEMBL3186509)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
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n/an/a 2.80n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187693
PNG
(CHEMBL3186509)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
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University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using FS3 as substrate incubated for 30 mins by fluorescence assay


J Med Chem 59: 5604-21 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056496
PNG
(CHEMBL3334815)
Show SMILES CC(C)[C@@H](NC(=O)N[C@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C24H36ClN3O4/c1-15(2)20(27-22(31)26-18-9-10-19(29)13-18)21(30)28-12-11-24(32,23(3,4)14-28)16-5-7-17(25)8-6-16/h5-8,15,18-20,29,32H,9-14H2,1-4H3,(H2,26,27,31)/t18-,19+,20+,24-/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056441
PNG
(CHEMBL3334725)
Show SMILES CC(C)[C@@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C24H36ClN3O3/c1-16(2)20(27-22(30)26-19-7-5-6-8-19)21(29)28-14-13-24(31,23(3,4)15-28)17-9-11-18(25)12-10-17/h9-12,16,19-20,31H,5-8,13-15H2,1-4H3,(H2,26,27,30)/t20-,24+/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM113727
PNG
(US8633226, 897)
Show SMILES CC[C@@H](C)NC(=O)N[C@H](C(C)C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C23H36ClN3O3/c1-7-16(4)25-21(29)26-19(15(2)3)20(28)27-13-12-23(30,22(5,6)14-27)17-8-10-18(24)11-9-17/h8-11,15-16,19,30H,7,12-14H2,1-6H3,(H2,25,26,29)/t16-,19-,23+/m1/s1
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50436259
PNG
(CHEMBL2398716 | US8633226, 1356)
Show SMILES CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1S/C23H35ClN2O4/c1-15(2)19(25-18(27)13-22(5,6)29)20(28)26-12-11-23(30,21(3,4)14-26)16-7-9-17(24)10-8-16/h7-10,15,19,29-30H,11-14H2,1-6H3,(H,25,27)/t19-,23+/m1/s1
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056466
PNG
(CHEMBL3334727)
Show SMILES CC(C)[C@@H](NC(=O)N[C@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C24H36ClN3O4/c1-15(2)20(27-22(31)26-18-9-10-19(29)13-18)21(30)28-12-11-24(32,23(3,4)14-28)16-5-7-17(25)8-6-16/h5-8,15,18-20,29,32H,9-14H2,1-4H3,(H2,26,27,31)/t18-,19-,20+,24-/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056504
PNG
(CHEMBL3334824)
Show SMILES CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/s2
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n/an/a 3.20n/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of HCC4-induced chemotaxis after 60 mins


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154249
PNG
(CHEMBL3775879)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(O)c3)c2cc1OC
Show InChI InChI=1S/C16H14FN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-11(17)13(21)5-9/h3-8,21H,1-2H3,(H,18,19,20)
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University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056504
PNG
(CHEMBL3334824)
Show SMILES CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/s2
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of RANTES-induced chemotaxis after 60 mins


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154246
PNG
(CHEMBL3774580)
Show SMILES COc1cc2ncnc(Nc3cccc(O)c3O)c2cc1OC
Show InChI InChI=1S/C16H15N3O4/c1-22-13-6-9-11(7-14(13)23-2)17-8-18-16(9)19-10-4-3-5-12(20)15(10)21/h3-8,20-21H,1-2H3,(H,17,18,19)
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n/an/a 3.90n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153895
PNG
(CHEMBL3774953)
Show SMILES COc1cc2ncnc(Nc3c(F)ccc(O)c3Cl)c2cc1OC
Show InChI InChI=1S/C16H13ClFN3O3/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-15-9(18)3-4-11(22)14(15)17/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 3.90n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056476
PNG
(CHEMBL3334728)
Show SMILES CC(C)[C@@H](NC(=O)N[C@@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C24H36ClN3O4/c1-15(2)20(27-22(31)26-18-9-10-19(29)13-18)21(30)28-12-11-24(32,23(3,4)14-28)16-5-7-17(25)8-6-16/h5-8,15,18-20,29,32H,9-14H2,1-4H3,(H2,26,27,31)/t18-,19+,20-,24+/s2
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n/an/a 4n/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056450
PNG
(CHEMBL3334726)
Show SMILES CC(C)[C@@H](NC(=O)N[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C24H36ClN3O4/c1-15(2)20(27-22(31)26-18-9-10-19(29)13-18)21(30)28-12-11-24(32,23(3,4)14-28)16-5-7-17(25)8-6-16/h5-8,15,18-20,29,32H,9-14H2,1-4H3,(H2,26,27,31)/t18-,19-,20-,24+/s2
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n/an/a 4n/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50187692
PNG
(CHEMBL3827757)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C19H15ClN4O2S/c1-11-18(27-17-5-3-4-15(22-17)19(25)26)14-7-6-12(20)8-16(14)24(11)13-9-21-23(2)10-13/h3-10H,1-2H3,(H,25,26)
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n/an/a 4n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50056504
PNG
(CHEMBL3334824)
Show SMILES CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |r|
Show InChI InChI=1/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/s2
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n/an/a 4.20n/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]hMIP-1alpha from CCR1 in human PBMC


J Med Chem 57: 7550-64 (2014)


Article DOI: 10.1021/jm5003167
BindingDB Entry DOI: 10.7270/Q2TB18JC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM4622
PNG
(3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol | An...)
Show SMILES COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
Show InChI InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)
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n/an/a 4.5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM26477
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylph...)
Show SMILES COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC
Show InChI InChI=1S/C17H17N3O3/c1-10-4-5-11(6-14(10)21)20-17-12-7-15(22-2)16(23-3)8-13(12)18-9-19-17/h4-9,21H,1-3H3,(H,18,19,20)
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n/an/a 4.60n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153901
PNG
(CHEMBL3775511)
Show SMILES COc1cc2ncnc(Nc3c(Cl)ccc(O)c3F)c2cc1OC
Show InChI InChI=1S/C16H13ClFN3O3/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-15-9(17)3-4-11(22)14(15)18/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 4.80n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153905
PNG
(CHEMBL3775190)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC
Show InChI InChI=1S/C16H13Cl2N3O3/c1-23-14-3-8-11(6-15(14)24-2)19-7-20-16(8)21-12-5-13(22)10(18)4-9(12)17/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50165968
PNG
(CHEMBL3797261)
Show SMILES COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCNCC1
Show InChI InChI=1S/C23H28FN5O3/c1-15-19(30)5-4-17(24)22(15)28-23-16-12-20(31-2)21(13-18(16)26-14-27-23)32-11-3-8-29-9-6-25-7-10-29/h4-5,12-14,25,30H,3,6-11H2,1-2H3,(H,26,27,28)
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n/an/a 5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15...


Bioorg Med Chem Lett 26: 2724-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.100
BindingDB Entry DOI: 10.7270/Q2WM1G93
More data for this
Ligand-Target Pair
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