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Compile Data Set for Download or QSAR

Found 724 hits with Last Name = 'marsilje' and Initial = 'th'   
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
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148972
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-phenyl}-...)
Show SMILES COc1ccc(Br)cc1CCc1ccccc1-c1nc(C)c(C)n1C
Show InChI InChI=1S/C21H23BrN2O/c1-14-15(2)24(3)21(23-14)19-8-6-5-7-16(19)9-10-17-13-18(22)11-12-20(17)25-4/h5-8,11-13H,9-10H2,1-4H3
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140n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148974
PNG
(3-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-chloro...)
Show SMILES COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1ncc2CCCn12
Show InChI InChI=1S/C21H20BrClN2O/c1-26-20-10-8-15(22)12-14(20)7-9-17-18(5-2-6-19(17)23)21-24-13-16-4-3-11-25(16)21/h2,5-6,8,10,12-13H,3-4,7,9,11H2,1H3
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180n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148977
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-phenyl}-...)
Show SMILES COc1ccc(Br)cc1CCc1ccccc1-c1ncc(C)n1C
Show InChI InChI=1S/C20H21BrN2O/c1-14-13-22-20(23(14)2)18-7-5-4-6-15(18)8-9-16-12-17(21)10-11-19(16)24-3/h4-7,10-13H,8-9H2,1-3H3
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180n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148976
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-phenyl}-...)
Show SMILES COc1ccc(Br)cc1CCc1ccccc1-c1nc(C)cn1C
Show InChI InChI=1S/C20H21BrN2O/c1-14-13-23(2)20(22-14)18-7-5-4-6-15(18)8-9-16-12-17(21)10-11-19(16)24-3/h4-7,10-13H,8-9H2,1-3H3
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270n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148967
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-chloro...)
Show SMILES COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1nccn1C
Show InChI InChI=1S/C19H18BrClN2O/c1-23-11-10-22-19(23)16-4-3-5-17(21)15(16)8-6-13-12-14(20)7-9-18(13)24-2/h3-5,7,9-12H,6,8H2,1-2H3
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300n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148969
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-chloro...)
Show SMILES CCn1ccnc1-c1cccc(Cl)c1CCc1cc(Br)ccc1OC
Show InChI InChI=1S/C20H20BrClN2O/c1-3-24-12-11-23-20(24)17-5-4-6-18(22)16(17)9-7-14-13-15(21)8-10-19(14)25-2/h4-6,8,10-13H,3,7,9H2,1-2H3
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310n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148978
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-phenyl}-...)
Show SMILES CCc1cnc(-c2ccccc2CCc2cc(Br)ccc2OC)n1C
Show InChI InChI=1S/C21H23BrN2O/c1-4-18-14-23-21(24(18)2)19-8-6-5-7-15(19)9-10-16-13-17(22)11-12-20(16)25-3/h5-8,11-14H,4,9-10H2,1-3H3
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320n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148973
PNG
(3-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-fluoro...)
Show SMILES COc1ccc(Br)cc1CCc1c(F)cccc1-c1ncc2CCCn12
Show InChI InChI=1S/C21H20BrFN2O/c1-26-20-10-8-15(22)12-14(20)7-9-17-18(5-2-6-19(17)23)21-24-13-16-4-3-11-25(16)21/h2,5-6,8,10,12-13H,3-4,7,9,11H2,1H3
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320n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148983
PNG
(3-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-chloro...)
Show SMILES COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1ncc2CCCCn12
Show InChI InChI=1S/C22H22BrClN2O/c1-27-21-11-9-16(23)13-15(21)8-10-18-19(6-4-7-20(18)24)22-25-14-17-5-2-3-12-26(17)22/h4,6-7,9,11,13-14H,2-3,5,8,10,12H2,1H3
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340n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148981
PNG
(3-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-fluoro...)
Show SMILES COc1ccc(Br)cc1CCc1c(F)cccc1-c1ncc2CCCCn12
Show InChI InChI=1S/C22H22BrFN2O/c1-27-21-11-9-16(23)13-15(21)8-10-18-19(6-4-7-20(18)24)22-25-14-17-5-2-3-12-26(17)22/h4,6-7,9,11,13-14H,2-3,5,8,10,12H2,1H3
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620n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148971
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-chloro...)
Show SMILES COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1nccn1C(C)C
Show InChI InChI=1S/C21H22BrClN2O/c1-14(2)25-12-11-24-21(25)18-5-4-6-19(23)17(18)9-7-15-13-16(22)8-10-20(15)26-3/h4-6,8,10-14H,7,9H2,1-3H3
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670n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148984
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-phenyl}-...)
Show SMILES CCc1cn(C)c(n1)-c1ccccc1CCc1cc(Br)ccc1OC
Show InChI InChI=1S/C21H23BrN2O/c1-4-18-14-24(2)21(23-18)19-8-6-5-7-15(19)9-10-16-13-17(22)11-12-20(16)25-3/h5-8,11-14H,4,9-10H2,1-3H3
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690n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148980
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-chloro...)
Show SMILES CCCn1ccnc1-c1cccc(Cl)c1CCc1cc(Br)ccc1OC
Show InChI InChI=1S/C21H22BrClN2O/c1-3-12-25-13-11-24-21(25)18-5-4-6-19(23)17(18)9-7-15-14-16(22)8-10-20(15)26-2/h4-6,8,10-11,13-14H,3,7,9,12H2,1-2H3
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1.30E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148970
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-chloro...)
Show SMILES COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1ncc[nH]1
Show InChI InChI=1S/C18H16BrClN2O/c1-23-17-8-6-13(19)11-12(17)5-7-14-15(3-2-4-16(14)20)18-21-9-10-22-18/h2-4,6,8-11H,5,7H2,1H3,(H,21,22)
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1.50E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148975
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-phenyl}-...)
Show SMILES COc1ccc(Br)cc1CCc1ccccc1-c1nc(cn1C)C(C)C
Show InChI InChI=1S/C22H25BrN2O/c1-15(2)20-14-25(3)22(24-20)19-8-6-5-7-16(19)9-10-17-13-18(23)11-12-21(17)26-4/h5-8,11-15H,9-10H2,1-4H3
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1.60E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148968
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-chloro...)
Show SMILES COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1nccn1CC1CC1
Show InChI InChI=1S/C22H22BrClN2O/c1-27-21-10-8-17(23)13-16(21)7-9-18-19(3-2-4-20(18)24)22-25-11-12-26(22)14-15-5-6-15/h2-4,8,10-13,15H,5-7,9,14H2,1H3
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2.00E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148979
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-chloro...)
Show SMILES CCC(C)n1ccnc1-c1cccc(Cl)c1CCc1cc(Br)ccc1OC
Show InChI InChI=1S/C22H24BrClN2O/c1-4-15(2)26-13-12-25-22(26)19-6-5-7-20(24)18(19)10-8-16-14-17(23)9-11-21(16)27-3/h5-7,9,11-15H,4,8,10H2,1-3H3
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2.50E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50148982
PNG
(4-Bromo-2-{2-[2-chloro-6-(1-methyl-1H-imidazol-2-y...)
Show SMILES Cn1ccnc1-c1cccc(Cl)c1CCc1cc(Br)ccc1O
Show InChI InChI=1S/C18H16BrClN2O/c1-22-10-9-21-18(22)15-3-2-4-16(20)14(15)7-5-12-11-13(19)6-8-17(12)23/h2-4,6,8-11,23H,5,7H2,1H3
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9.30E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards melanocortin 4 receptor.


Bioorg Med Chem Lett 14: 3721-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.003
BindingDB Entry DOI: 10.7270/Q2JS9PWV
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50089572
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(Cc3ccc(F)c(c3)[N+]([O-])=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H25FN6O8/c29-20-7-1-16(12-23(20)35(42)43)14-34(13-15-2-8-21-19(11-15)26(39)33-28(30)32-21)18-5-3-17(4-6-18)25(38)31-22(27(40)41)9-10-24(36)37/h1-8,11-12,22H,9-10,13-14H2,(H,31,38)(H,36,37)(H,40,41)(H3,30,32,33,39)
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1.70E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aminoimidazole carboxamide ribonucleotide transformylase


Bioorg Med Chem Lett 10: 1471-5 (2000)


BindingDB Entry DOI: 10.7270/Q2GM86HD
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50089585
PNG
(2,6-Diamino-5-[2-(4,5-difluoro-2-nitro-phenylamino...)
Show SMILES Nc1nc(N)c(CCNc2cc(F)c(F)cc2[N+]([O-])=O)c(=O)[nH]1
Show InChI InChI=1S/C12H12F2N6O3/c13-6-3-8(9(20(22)23)4-7(6)14)17-2-1-5-10(15)18-12(16)19-11(5)21/h3-4,17H,1-2H2,(H5,15,16,18,19,21)
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3.50E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase) after 3 min at 250 uM


Bioorg Med Chem Lett 10: 1471-5 (2000)


BindingDB Entry DOI: 10.7270/Q2GM86HD
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50089594
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(Cc3ccc(c(F)c3)[N+]([O-])=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H25FN6O8/c29-20-12-16(2-9-23(20)35(42)43)14-34(13-15-1-7-21-19(11-15)26(39)33-28(30)32-21)18-5-3-17(4-6-18)25(38)31-22(27(40)41)8-10-24(36)37/h1-7,9,11-12,22H,8,10,13-14H2,(H,31,38)(H,36,37)(H,40,41)(H3,30,32,33,39)
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4.50E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase)


Bioorg Med Chem Lett 10: 1471-5 (2000)


BindingDB Entry DOI: 10.7270/Q2GM86HD
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50089594
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(Cc3ccc(c(F)c3)[N+]([O-])=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H25FN6O8/c29-20-12-16(2-9-23(20)35(42)43)14-34(13-15-1-7-21-19(11-15)26(39)33-28(30)32-21)18-5-3-17(4-6-18)25(38)31-22(27(40)41)8-10-24(36)37/h1-7,9,11-12,22H,8,10,13-14H2,(H,31,38)(H,36,37)(H,40,41)(H3,30,32,33,39)
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5.20E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aminoimidazole carboxamide ribonucleotide transformylase


Bioorg Med Chem Lett 10: 1471-5 (2000)


BindingDB Entry DOI: 10.7270/Q2GM86HD
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50089572
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(Cc3ccc(F)c(c3)[N+]([O-])=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H25FN6O8/c29-20-7-1-16(12-23(20)35(42)43)14-34(13-15-2-8-21-19(11-15)26(39)33-28(30)32-21)18-5-3-17(4-6-18)25(38)31-22(27(40)41)9-10-24(36)37/h1-8,11-12,22H,9-10,13-14H2,(H,31,38)(H,36,37)(H,40,41)(H3,30,32,33,39)
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>1.00E+5n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase)


Bioorg Med Chem Lett 10: 1471-5 (2000)


BindingDB Entry DOI: 10.7270/Q2GM86HD
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 0.200n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin) after 60 mins


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM50011716
PNG
(CHEMBL3262896)
Show SMILES COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Br)cc1
Show InChI InChI=1S/C21H21BrN2O3/c1-27-19-9-5-17(6-10-19)21(26)24-14-12-23(13-15-24)20(25)11-4-16-2-7-18(22)8-3-16/h2-11H,12-15H2,1H3/b11-4+
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at EBI2 receptor in human U937 cells assessed as inhibition of 7-alpha,25-OHC-induced cell migration after 3 hrs by flow cytometr...


J Med Chem 57: 3358-68 (2014)


Article DOI: 10.1021/jm4019355
BindingDB Entry DOI: 10.7270/Q2BG2QJ5
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50171590
PNG
(CHEMBL194697 | N-(1-Benzo[1,3]dioxol-5-ylmethyl-pi...)
Show SMILES Clc1ccc(NCc2nccs2)c(c1)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C24H25ClN4O3S/c25-17-2-3-20(27-13-23-26-7-10-33-23)19(12-17)24(30)28-18-5-8-29(9-6-18)14-16-1-4-21-22(11-16)32-15-31-21/h1-4,7,10-12,18,27H,5-6,8-9,13-15H2,(H,28,30)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells


Bioorg Med Chem Lett 15: 4174-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.089
BindingDB Entry DOI: 10.7270/Q2N29WGN
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107037
PNG
(US8592432, 11)
Show SMILES CC(C)Oc1cc2CN(C3CCN(CC3)C(=O)CN(C)C)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C2CCC2)n1
Show InChI InChI=1S/C34H42ClN7O5S/c1-21(2)47-29-16-22-19-42(23-12-14-41(15-13-23)31(43)20-40(3)4)33(44)25(22)17-28(29)38-34-36-18-26(35)32(39-34)37-27-10-5-6-11-30(27)48(45,46)24-8-7-9-24/h5-6,10-11,16-18,21,23-24H,7-9,12-15,19-20H2,1-4H3,(H2,36,37,38,39)
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n/an/a 2n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107065
PNG
(US8592432, 49)
Show SMILES COc1cc(C2CCN(C)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C29H37N7O3S/c1-17(2)40(37,38)25-10-8-7-9-22(25)30-27-26-19(4)34-35-28(26)33-29(32-27)31-23-15-18(3)21(16-24(23)39-6)20-11-13-36(5)14-12-20/h7-10,15-17,20H,11-14H2,1-6H3,(H3,30,31,32,33,34,35)
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n/an/a 2n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 2.20n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of EML4-fused ALK (unknown origin) by cell-based assay


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50158492
PNG
(CHEMBL3785376)
Show SMILES CC(=O)N1CCN(CC1)[C@H]1C[C@H](C1)n1cc(-c2cccc(OCC34CCC(CC3)O4)c2F)c2c(N)ncnc12 |r,wD:11.14,9.9,(4.28,-11.46,;5,-10.46,;6.22,-10.59,;4.36,-9.06,;2.83,-8.9,;2.2,-7.5,;3.1,-6.26,;4.64,-6.41,;5.27,-7.81,;2.74,-4.76,;3.54,-3.45,;2.24,-2.7,;1.42,-3.96,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.23,2.7,;3.76,2.91,;4.33,4.34,;3.38,5.56,;1.86,5.34,;.91,6.55,;1.49,7.98,;.54,9.2,;-.78,8.6,;-1.87,9.66,;-1.5,11.15,;-.02,11.55,;1.07,10.49,;-.08,10.33,;1.29,3.91,;.07,3.74,;.3,.77,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,)|
Show InChI InChI=1/C29H35FN6O3/c1-18(37)34-9-11-35(12-10-34)19-13-20(14-19)36-15-23(25-27(31)32-17-33-28(25)36)22-3-2-4-24(26(22)30)38-16-29-7-5-21(39-29)6-8-29/h2-4,15,17,19-21H,5-14,16H2,1H3,(H2,31,32,33)/t19-,20+,21?,29?
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n/an/a 2.80n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 st...


Bioorg Med Chem Lett 26: 2057-64 (2016)


BindingDB Entry DOI: 10.7270/Q29K4D4J
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50315887
PNG
((1s,3s)-3-(8-amino-1-(2-phenylquinolin-7-yl)imidaz...)
Show SMILES C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12 |r,wU:1.1,4.6,wD:1.0,(18.42,-37.26,;17.1,-36.49,;16.31,-37.82,;17.79,-35.11,;16.41,-34.42,;15.72,-35.8,;15.93,-32.97,;16.83,-31.71,;15.91,-30.47,;16.38,-29.01,;15.35,-27.88,;15.81,-26.41,;17.32,-26.08,;17.78,-24.62,;19.27,-24.29,;20.31,-25.42,;19.85,-26.89,;18.35,-27.21,;17.89,-28.68,;21.81,-25.09,;22.85,-26.23,;24.35,-25.9,;24.82,-24.43,;23.77,-23.29,;22.27,-23.63,;14.45,-30.96,;13.11,-30.19,;13.11,-28.65,;11.78,-30.96,;11.78,-32.51,;13.12,-33.28,;14.46,-32.5,)|
Show InChI InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+
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n/an/a 2.80n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 st...


Bioorg Med Chem Lett 26: 2057-64 (2016)


BindingDB Entry DOI: 10.7270/Q29K4D4J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50242742
PNG
(5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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n/an/a 3.70n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50171580
PNG
(CHEMBL196277 | N-(1-Benzo[1,3]dioxol-5-ylmethyl-pi...)
Show SMILES Clc1cnc(NCc2cscn2)c(c1)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H24ClN5O3S/c24-16-8-19(22(25-9-16)26-10-18-12-33-13-27-18)23(30)28-17-3-5-29(6-4-17)11-15-1-2-20-21(7-15)32-14-31-20/h1-2,7-9,12-13,17H,3-6,10-11,14H2,(H,25,26)(H,28,30)
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells


Bioorg Med Chem Lett 15: 4174-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.089
BindingDB Entry DOI: 10.7270/Q2N29WGN
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50158493
PNG
(CHEMBL3787360)
Show SMILES Nc1ncnc2n(cc(-c3cccc(OCC45CCC(CC4)O5)c3F)c12)[C@@H]1C[C@H](CN2CC[S+]([O-])CC2)C1 |r,wD:26.30,28.33,(-1.03,2.79,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.23,2.7,;3.76,2.91,;4.33,4.34,;3.38,5.56,;1.86,5.34,;.91,6.55,;1.49,7.98,;.54,9.2,;-.78,8.6,;-1.87,9.66,;-1.5,11.15,;-.02,11.55,;1.07,10.49,;-.08,10.33,;1.29,3.91,;.07,3.74,;.3,.77,;2.24,-2.7,;3.54,-3.45,;2.74,-4.76,;3.1,-6.25,;4.58,-6.69,;4.94,-8.18,;6.42,-8.61,;7.53,-7.55,;8.72,-7.9,;7.17,-6.05,;5.69,-5.62,;1.42,-3.96,)|
Show InChI InChI=1/C28H34FN5O3S/c29-25-21(2-1-3-23(25)36-16-28-6-4-20(37-28)5-7-28)22-15-34(27-24(22)26(30)31-17-32-27)19-12-18(13-19)14-33-8-10-38(35)11-9-33/h1-3,15,17-20H,4-14,16H2,(H2,30,31,32)/t18-,19+,20?,28?
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n/an/a 4.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP


Bioorg Med Chem Lett 26: 2057-64 (2016)


BindingDB Entry DOI: 10.7270/Q29K4D4J
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50158492
PNG
(CHEMBL3785376)
Show SMILES CC(=O)N1CCN(CC1)[C@H]1C[C@H](C1)n1cc(-c2cccc(OCC34CCC(CC3)O4)c2F)c2c(N)ncnc12 |r,wD:11.14,9.9,(4.28,-11.46,;5,-10.46,;6.22,-10.59,;4.36,-9.06,;2.83,-8.9,;2.2,-7.5,;3.1,-6.26,;4.64,-6.41,;5.27,-7.81,;2.74,-4.76,;3.54,-3.45,;2.24,-2.7,;1.42,-3.96,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.23,2.7,;3.76,2.91,;4.33,4.34,;3.38,5.56,;1.86,5.34,;.91,6.55,;1.49,7.98,;.54,9.2,;-.78,8.6,;-1.87,9.66,;-1.5,11.15,;-.02,11.55,;1.07,10.49,;-.08,10.33,;1.29,3.91,;.07,3.74,;.3,.77,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,)|
Show InChI InChI=1/C29H35FN6O3/c1-18(37)34-9-11-35(12-10-34)19-13-20(14-19)36-15-23(25-27(31)32-17-33-28(25)36)22-3-2-4-24(26(22)30)38-16-29-7-5-21(39-29)6-8-29/h2-4,15,17,19-21H,5-14,16H2,1H3,(H2,31,32,33)/t19-,20+,21?,29?
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n/an/a<4.60n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation


Bioorg Med Chem Lett 26: 2057-64 (2016)


BindingDB Entry DOI: 10.7270/Q29K4D4J
More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM50011701
PNG
(CHEMBL3262895)
Show SMILES Brc1ccc(\C=C\C(=O)N2CCN(CC2)C(=O)c2ccc3OCCc3c2)cc1
Show InChI InChI=1S/C22H21BrN2O3/c23-19-5-1-16(2-6-19)3-8-21(26)24-10-12-25(13-11-24)22(27)18-4-7-20-17(15-18)9-14-28-20/h1-8,15H,9-14H2/b8-3+
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release ...


J Med Chem 57: 3358-68 (2014)


Article DOI: 10.1021/jm4019355
BindingDB Entry DOI: 10.7270/Q2BG2QJ5
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107039
PNG
(US8592432, 14)
Show SMILES CC(C)Oc1cc2CN(C3CCN(CC3)C(=O)C3CCCN3C)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C35H44ClN7O5S/c1-21(2)48-30-17-23-20-43(24-12-15-42(16-13-24)34(45)29-10-8-14-41(29)5)33(44)25(23)18-28(30)39-35-37-19-26(36)32(40-35)38-27-9-6-7-11-31(27)49(46,47)22(3)4/h6-7,9,11,17-19,21-22,24,29H,8,10,12-16,20H2,1-5H3,(H2,37,38,39,40)
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US Patent
n/an/a 5n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
Ephrin receptor


(Homo sapiens (Human))
BDBM50157880
PNG
(CHEMBL3787112)
Show SMILES Nc1ncnc2n(cc(-c3cccc(O)c3)c12)[C@@H]1C[C@H](CN2CCC2)C1 |r,wD:17.19,19.22,(-1.03,2.79,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.23,2.7,;3.76,2.91,;4.33,4.34,;3.38,5.56,;1.86,5.34,;1.1,6.31,;1.29,3.91,;.3,.77,;2.24,-2.7,;3.54,-3.45,;2.74,-4.76,;3.1,-6.25,;4.58,-6.69,;5.27,-8.02,;6.62,-7.28,;5.88,-5.93,;1.42,-3.96,)|
Show InChI InChI=1/C20H23N5O/c21-19-18-17(14-3-1-4-16(26)9-14)11-25(20(18)23-12-22-19)15-7-13(8-15)10-24-5-2-6-24/h1,3-4,9,11-13,15,26H,2,5-8,10H2,(H2,21,22,23)/t13-,15+
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of EphB4 (unknown origin) in presence of [gamma33P]ATP


Bioorg Med Chem Lett 26: 2057-64 (2016)


BindingDB Entry DOI: 10.7270/Q29K4D4J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107045
PNG
(US8592432, 20)
Show SMILES COc1cc2CN(C3CN(C3)C(=O)[C@@H]3CCCN3C)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C31H36ClN7O5S/c1-18(2)45(42,43)27-10-6-5-8-23(27)34-28-22(32)14-33-31(36-28)35-24-13-21-19(12-26(24)44-4)15-39(29(21)40)20-16-38(17-20)30(41)25-9-7-11-37(25)3/h5-6,8,10,12-14,18,20,25H,7,9,11,15-17H2,1-4H3,(H2,33,34,35,36)/t25-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107049
PNG
(US8592432, 25)
Show SMILES COc1cc(C2CCN(CC2)C(=O)CN(C)C)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C32H42N8O4S/c1-19(2)45(42,43)27-11-9-8-10-24(27)33-30-29-21(4)37-38-31(29)36-32(35-30)34-25-16-20(3)23(17-26(25)44-7)22-12-14-40(15-13-22)28(41)18-39(5)6/h8-11,16-17,19,22H,12-15,18H2,1-7H3,(H3,33,34,35,36,37,38)
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n/an/a 5n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM50011717
PNG
(CHEMBL3262876)
Show SMILES O=C(COc1ccc2ccccc2c1)N1CCN(CC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C24H24N2O3/c27-23(16-19-6-2-1-3-7-19)25-12-14-26(15-13-25)24(28)18-29-22-11-10-20-8-4-5-9-21(20)17-22/h1-11,17H,12-16,18H2
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n/an/a 5.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at EBI2 receptor in human U937 cells assessed as inhibition of 7-alpha,25-OHC-induced cell migration after 3 hrs by flow cytometr...


J Med Chem 57: 3358-68 (2014)


Article DOI: 10.1021/jm4019355
BindingDB Entry DOI: 10.7270/Q2BG2QJ5
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107078
PNG
(US8592432, 64)
Show SMILES COc1cc(C2CCOCC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C28H34N6O4S/c1-16(2)39(35,36)24-9-7-6-8-21(24)29-26-25-18(4)33-34-27(25)32-28(31-26)30-22-14-17(3)20(15-23(22)37-5)19-10-12-38-13-11-19/h6-9,14-16,19H,10-13H2,1-5H3,(H3,29,30,31,32,33,34)
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TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107085
PNG
(US8592432, 79)
Show SMILES CC(C)Oc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)c[nH]c2n1
Show InChI InChI=1S/C33H44N6O4S/c1-20(2)43-28-18-25(24-11-13-39(14-12-24)15-16-40)22(5)17-27(28)36-33-37-31-30(23(6)19-34-31)32(38-33)35-26-9-7-8-10-29(26)44(41,42)21(3)4/h7-10,17-21,24,40H,11-16H2,1-6H3,(H3,34,35,36,37,38)
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n/an/a 6n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50171597
PNG
(5-Chloro-N-(1-naphthalen-2-ylmethyl-piperidin-4-yl...)
Show SMILES Clc1ccc(NCc2nccs2)c(c1)C(=O)NC1CCN(Cc2ccc3ccccc3c2)CC1
Show InChI InChI=1S/C27H27ClN4OS/c28-22-7-8-25(30-17-26-29-11-14-34-26)24(16-22)27(33)31-23-9-12-32(13-10-23)18-19-5-6-20-3-1-2-4-21(20)15-19/h1-8,11,14-16,23,30H,9-10,12-13,17-18H2,(H,31,33)
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells


Bioorg Med Chem Lett 15: 4174-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.089
BindingDB Entry DOI: 10.7270/Q2N29WGN
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50171577
PNG
(CHEMBL196681 | N-(1-Benzo[1,3]dioxol-5-ylmethyl-pi...)
Show SMILES Clc1cnc(NCc2nccs2)c(c1)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H24ClN5O3S/c24-16-10-18(22(26-11-16)27-12-21-25-5-8-33-21)23(30)28-17-3-6-29(7-4-17)13-15-1-2-19-20(9-15)32-14-31-19/h1-2,5,8-11,17H,3-4,6-7,12-14H2,(H,26,27)(H,28,30)
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells


Bioorg Med Chem Lett 15: 4174-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.089
BindingDB Entry DOI: 10.7270/Q2N29WGN
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107043
PNG
(US8592432, 18)
Show SMILES COc1cc2CN(C3CN(C3)C(=O)CN(C)C)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C29H34ClN7O5S/c1-17(2)43(40,41)25-9-7-6-8-22(25)32-27-21(30)12-31-29(34-27)33-23-11-20-18(10-24(23)42-5)13-37(28(20)39)19-14-36(15-19)26(38)16-35(3)4/h6-12,17,19H,13-16H2,1-5H3,(H2,31,32,33,34)
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n/an/a 6n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Mus musculus)
BDBM50011701
PNG
(CHEMBL3262895)
Show SMILES Brc1ccc(\C=C\C(=O)N2CCN(CC2)C(=O)c2ccc3OCCc3c2)cc1
Show InChI InChI=1S/C22H21BrN2O3/c23-19-5-1-16(2-6-19)3-8-21(26)24-10-12-25(13-11-24)22(27)18-4-7-20-17(15-18)9-14-28-20/h1-8,15H,9-14H2/b8-3+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release ...


J Med Chem 57: 3358-68 (2014)


Article DOI: 10.1021/jm4019355
BindingDB Entry DOI: 10.7270/Q2BG2QJ5
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107035
PNG
(US8592432, 9)
Show SMILES CC(C)Oc1cc2CN(C3CCN(CC3)C(=O)CN(C)C)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C33H42ClN7O5S/c1-20(2)46-28-15-22-18-41(23-11-13-40(14-12-23)30(42)19-39(5)6)32(43)24(22)16-27(28)37-33-35-17-25(34)31(38-33)36-26-9-7-8-10-29(26)47(44,45)21(3)4/h7-10,15-17,20-21,23H,11-14,18-19H2,1-6H3,(H2,35,36,37,38)
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n/an/a 6n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107083
PNG
(US8592432, 69)
Show SMILES CC(C)Oc1cc(C2CCN(CC(N)=O)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)c[nH]c2n1
Show InChI InChI=1S/C33H43N7O4S/c1-19(2)44-27-16-24(23-11-13-40(14-12-23)18-29(34)41)21(5)15-26(27)37-33-38-31-30(22(6)17-35-31)32(39-33)36-25-9-7-8-10-28(25)45(42,43)20(3)4/h7-10,15-17,19-20,23H,11-14,18H2,1-6H3,(H2,34,41)(H3,35,36,37,38,39)
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TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM50011716
PNG
(CHEMBL3262896)
Show SMILES COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Br)cc1
Show InChI InChI=1S/C21H21BrN2O3/c1-27-19-9-5-17(6-10-19)21(26)24-14-12-23(13-15-24)20(25)11-4-16-2-7-18(22)8-3-16/h2-11H,12-15H2,1H3/b11-4+
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n/an/a 7n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of 0.1 nM oxysterol-induced [35S]GTPgammaS bindi...


J Med Chem 57: 3358-68 (2014)


Article DOI: 10.1021/jm4019355
BindingDB Entry DOI: 10.7270/Q2BG2QJ5
More data for this
Ligand-Target Pair
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