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Compile Data Set for Download or QSAR

Found 336 hits with Last Name = 'richmond' and Initial = 'w'   
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
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)
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)
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)
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184049
PNG
(3-(6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(CCC(O)=O)n4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C23H23N5O5/c1-31-17-11-16(12-18(32-2)21(17)33-3)26-23-24-13-14-9-10-28(22(14)27-23)19-6-4-5-15(25-19)7-8-20(29)30/h4-6,9-13H,7-8H2,1-3H3,(H,29,30)(H,24,26,27)
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n/an/a 4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Insulin 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 7n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of insulin receptor (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
Insulin-like growth factor I 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 8n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of IGF1 receptor (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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436863
PNG
(CHEMBL2403836)
Show SMILES CC(C)Oc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H40ClN5O4S/c1-19(2)40-27-17-23(22-10-12-36(13-11-22)14-15-37)21(5)16-26(27)34-30-32-18-24(31)29(35-30)33-25-8-6-7-9-28(25)41(38,39)20(3)4/h6-9,16-20,22,37H,10-15H2,1-5H3,(H2,32,33,34,35)
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n/an/a 8.10n/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436862
PNG
(CHEMBL2403845)
Show SMILES CC(C)Oc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C27H34ClN5O3S/c1-17(2)36-24-15-20(19-11-13-29-14-12-19)9-10-22(24)32-27-30-16-21(28)26(33-27)31-23-7-5-6-8-25(23)37(34,35)18(3)4/h5-10,15-19,29H,11-14H2,1-4H3,(H2,30,31,32,33)
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n/an/a 11n/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436861
PNG
(CHEMBL2403849)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C29H38ClN5O3S/c1-18(2)38-26-16-22(21-11-13-35(6)14-12-21)20(5)15-25(26)33-29-31-17-23(30)28(34-29)32-24-9-7-8-10-27(24)39(36,37)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H2,31,32,33,34)
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n/an/a 12n/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436860
PNG
(CHEMBL2403843)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H41N5O3S/c1-19(2)38-27-17-24(23-12-14-35(7)15-13-23)21(5)16-26(27)33-30-31-18-22(6)29(34-30)32-25-10-8-9-11-28(25)39(36,37)20(3)4/h8-11,16-20,23H,12-15H2,1-7H3,(H2,31,32,33,34)
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n/an/a 15n/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436858
PNG
(CHEMBL2403848)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C)c(cc2OC2CCC2)C2CCNCC2)ncc1Cl
Show InChI InChI=1S/C29H36ClN5O3S/c1-18(2)39(36,37)27-10-5-4-9-24(27)33-28-23(30)17-32-29(35-28)34-25-15-19(3)22(20-11-13-31-14-12-20)16-26(25)38-21-7-6-8-21/h4-5,9-10,15-18,20-21,31H,6-8,11-14H2,1-3H3,(H2,32,33,34,35)
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n/an/a 17n/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436859
PNG
(CHEMBL2403841)
Show SMILES CC(C)Oc1cc(C2CCN(CC(N)=O)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H39ClN6O4S/c1-18(2)41-26-15-22(21-10-12-37(13-11-21)17-28(32)38)20(5)14-25(26)35-30-33-16-23(31)29(36-30)34-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H2,32,38)(H2,33,34,35,36)
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n/an/a 17n/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
Testis-specific serine/threonine-protein kinase 1


(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 23n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of STK22D (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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436857
PNG
(CHEMBL2403844)
Show SMILES CC(C)Oc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C32H44ClN7O3S/c1-22(2)43-29-20-25(39-14-12-24(13-15-39)40-18-16-38(5)17-19-40)10-11-27(29)36-32-34-21-26(33)31(37-32)35-28-8-6-7-9-30(28)44(41,42)23(3)4/h6-11,20-24H,12-19H2,1-5H3,(H2,34,35,36,37)
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n/an/a 25n/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436856
PNG
(CHEMBL2403833)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C28H37ClN6O3S/c1-18(2)38-25-16-21(20-11-13-35(6)14-12-20)19(3)15-24(25)32-28-30-17-22(29)27(33-28)31-23-9-7-8-10-26(23)39(36,37)34(4)5/h7-10,15-18,20H,11-14H2,1-6H3,(H2,30,31,32,33)
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n/an/a 25n/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436855
PNG
(CHEMBL2403842 | US8592432, 1)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)C(=O)CN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C32H43ClN6O4S/c1-20(2)43-28-17-24(23-12-14-39(15-13-23)30(40)19-38(6)7)22(5)16-27(28)36-32-34-18-25(33)31(37-32)35-26-10-8-9-11-29(26)44(41,42)21(3)4/h8-11,16-18,20-21,23H,12-15,19H2,1-7H3,(H2,34,35,36,37)
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n/an/a 26n/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
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 26n/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)
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50183986
PNG
(CHEMBL207084 | N-(2-aminoethyl)-3-(2-(3,4,5-trimet...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(c4)C(=O)NCCN)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C24H26N6O4/c1-32-19-12-17(13-20(33-2)21(19)34-3)28-24-27-14-16-7-10-30(22(16)29-24)18-6-4-5-15(11-18)23(31)26-9-8-25/h4-7,10-14H,8-9,25H2,1-3H3,(H,26,31)(H,27,28,29)
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n/an/a 29n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436854
PNG
(CHEMBL2403827)
Show SMILES CCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C31H43N5O3S/c1-8-36-15-13-24(14-16-36)25-18-28(39-20(2)3)27(17-22(25)6)34-31-32-19-23(7)30(35-31)33-26-11-9-10-12-29(26)40(37,38)21(4)5/h9-12,17-21,24H,8,13-16H2,1-7H3,(H2,32,33,34,35)
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n/an/a 29n/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436853
PNG
(CHEMBL2403835)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)C(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C31H42ClN5O3S/c1-19(2)37-14-12-23(13-15-37)24-17-28(40-20(3)4)27(16-22(24)7)35-31-33-18-25(32)30(36-31)34-26-10-8-9-11-29(26)41(38,39)21(5)6/h8-11,16-21,23H,12-15H2,1-7H3,(H2,33,34,35,36)
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n/an/a 30n/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436852
PNG
(CHEMBL2403834)
Show SMILES CCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C30H40ClN5O3S/c1-7-36-14-12-22(13-15-36)23-17-27(39-19(2)3)26(16-21(23)6)34-30-32-18-24(31)29(35-30)33-25-10-8-9-11-28(25)40(37,38)20(4)5/h8-11,16-20,22H,7,12-15H2,1-6H3,(H2,32,33,34,35)
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n/an/a 32n/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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50183989
PNG
(3-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(CCC(O)=O)c4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C24H24N4O5/c1-31-19-12-17(13-20(32-2)22(19)33-3)26-24-25-14-16-9-10-28(23(16)27-24)18-6-4-5-15(11-18)7-8-21(29)30/h4-6,9-14H,7-8H2,1-3H3,(H,29,30)(H,25,26,27)
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n/an/a 35n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436851
PNG
(CHEMBL2403831)
Show SMILES CC(C)Oc1nc(ncc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C25H32ClN7O3S/c1-15(2)36-24-20(14-28-22(32-24)17-9-11-27-12-10-17)31-25-29-13-18(26)23(33-25)30-19-7-5-6-8-21(19)37(34,35)16(3)4/h5-8,13-17,27H,9-12H2,1-4H3,(H2,29,30,31,33)
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n/an/a 36n/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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184028
PNG
(2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(CC(O)=O)c4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C23H22N4O5/c1-30-18-11-16(12-19(31-2)21(18)32-3)25-23-24-13-15-7-8-27(22(15)26-23)17-6-4-5-14(9-17)10-20(28)29/h4-9,11-13H,10H2,1-3H3,(H,28,29)(H,24,25,26)
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n/an/a 37n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184034
PNG
(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(c4)C(O)=O)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C22H20N4O5/c1-29-17-10-15(11-18(30-2)19(17)31-3)24-22-23-12-14-7-8-26(20(14)25-22)16-6-4-5-13(9-16)21(27)28/h4-12H,1-3H3,(H,27,28)(H,23,24,25)
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n/an/a 38n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436873
PNG
(CHEMBL2403847)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C2CCC2)n1
Show InChI InChI=1S/C29H36ClN5O3S/c1-18(2)38-26-16-22(20-11-13-31-14-12-20)19(3)15-25(26)34-29-32-17-23(30)28(35-29)33-24-9-4-5-10-27(24)39(36,37)21-7-6-8-21/h4-5,9-10,15-18,20-21,31H,6-8,11-14H2,1-3H3,(H2,32,33,34,35)
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n/an/a 38n/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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184019
PNG
(CHEMBL379837 | N-(2-(dimethylamino)ethyl)-3-(2-(3,...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(c4)C(=O)NCCN(C)C)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C26H30N6O4/c1-31(2)12-10-27-25(33)17-7-6-8-20(13-17)32-11-9-18-16-28-26(30-24(18)32)29-19-14-21(34-3)23(36-5)22(15-19)35-4/h6-9,11,13-16H,10,12H2,1-5H3,(H,27,33)(H,28,29,30)
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n/an/a 38n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436869
PNG
(CHEMBL2403846)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C29H39N5O3S/c1-18(2)37-26-16-23(22-11-13-30-14-12-22)20(5)15-25(26)33-29-31-17-21(6)28(34-29)32-24-9-7-8-10-27(24)38(35,36)19(3)4/h7-10,15-19,22,30H,11-14H2,1-6H3,(H2,31,32,33,34)
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n/an/a 41n/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
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 41n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of TEL-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)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436871
PNG
(CHEMBL2403837)
Show SMILES COCCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C31H42ClN5O4S/c1-20(2)41-28-18-24(23-11-13-37(14-12-23)15-16-40-6)22(5)17-27(28)35-31-33-19-25(32)30(36-31)34-26-9-7-8-10-29(26)42(38,39)21(3)4/h7-10,17-21,23H,11-16H2,1-6H3,(H2,33,34,35,36)
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n/an/a 44n/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
Insulin 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 44n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of TEL-fused insulin receptor (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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436870
PNG
(CHEMBL2403829)
Show SMILES COCCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C32H45N5O4S/c1-21(2)41-29-19-26(25-12-14-37(15-13-25)16-17-40-7)23(5)18-28(29)35-32-33-20-24(6)31(36-32)34-27-10-8-9-11-30(27)42(38,39)22(3)4/h8-11,18-22,25H,12-17H2,1-7H3,(H2,33,34,35,36)
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n/an/a 44n/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436868
PNG
(CHEMBL2403830)
Show SMILES CC(C)Oc1cc(C2CCNC(=O)C2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H34ClN5O4S/c1-16(2)38-24-14-20(19-10-11-30-26(35)13-19)18(5)12-23(24)33-28-31-15-21(29)27(34-28)32-22-8-6-7-9-25(22)39(36,37)17(3)4/h6-9,12,14-17,19H,10-11,13H2,1-5H3,(H,30,35)(H2,31,32,33,34)
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n/an/a 48n/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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184002
PNG
(CHEMBL207961 | N-(3-(dimethylamino)propyl)-3-(2-(3...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(c4)C(=O)NCCCN(C)C)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C27H32N6O4/c1-32(2)12-7-11-28-26(34)18-8-6-9-21(14-18)33-13-10-19-17-29-27(31-25(19)33)30-20-15-22(35-3)24(37-5)23(16-20)36-4/h6,8-10,13-17H,7,11-12H2,1-5H3,(H,28,34)(H,29,30,31)
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n/an/a 54n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(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 60n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184000
PNG
(2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(CC#N)c4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C23H21N5O3/c1-29-19-12-17(13-20(30-2)21(19)31-3)26-23-25-14-16-8-10-28(22(16)27-23)18-6-4-5-15(11-18)7-9-24/h4-6,8,10-14H,7H2,1-3H3,(H,25,26,27)
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n/an/a 63n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184035
PNG
(CHEMBL207499 | N-isobutyl-3-(3-(2-(3,4,5-trimethox...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCC(C)C)c4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C28H33N5O4/c1-18(2)16-29-25(34)10-9-19-7-6-8-22(13-19)33-12-11-20-17-30-28(32-27(20)33)31-21-14-23(35-3)26(37-5)24(15-21)36-4/h6-8,11-15,17-18H,9-10,16H2,1-5H3,(H,29,34)(H,30,31,32)
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n/an/a 63n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436865
PNG
(CHEMBL2403828)
Show SMILES CC(C)Oc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C31H43N5O4S/c1-20(2)40-28-18-25(24-11-13-36(14-12-24)15-16-37)22(5)17-27(28)34-31-32-19-23(6)30(35-31)33-26-9-7-8-10-29(26)41(38,39)21(3)4/h7-10,17-21,24,37H,11-16H2,1-6H3,(H2,32,33,34,35)
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n/an/a 64n/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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50183979
PNG
(CHEMBL377708 | N-(2-(pyrrolidin-1-yl)ethyl)-3-(2-(...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(c4)C(=O)NCCN4CCCC4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C28H32N6O4/c1-36-23-16-21(17-24(37-2)25(23)38-3)31-28-30-18-20-9-13-34(26(20)32-28)22-8-6-7-19(15-22)27(35)29-10-14-33-11-4-5-12-33/h6-9,13,15-18H,4-5,10-12,14H2,1-3H3,(H,29,35)(H,30,31,32)
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n/an/a 73n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436867
PNG
(CHEMBL2403840)
Show SMILES CC(C)Oc1cc(C2CCN(CC(O)=O)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H38ClN5O5S/c1-18(2)41-26-15-22(21-10-12-36(13-11-21)17-28(37)38)20(5)14-25(26)34-30-32-16-23(31)29(35-30)33-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H,37,38)(H2,32,33,34,35)
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n/an/a 89n/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
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation...


J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184020
PNG
(3-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C24H23N5O3/c1-30-20-13-18(14-21(31-2)22(20)32-3)27-24-26-15-17-9-11-29(23(17)28-24)19-8-4-6-16(12-19)7-5-10-25/h4,6,8-9,11-15H,5,7H2,1-3H3,(H,26,27,28)
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n/an/a 93n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50182013
PNG
(5-bromo-N4-(pyridin-2-yl)-N2-(3,4,5-trimethoxyphen...)
Show SMILES COc1cc(Nc2ncc(Br)c(Nc3ccccn3)n2)cc(OC)c1OC
Show InChI InChI=1S/C18H18BrN5O3/c1-25-13-8-11(9-14(26-2)16(13)27-3)22-18-21-10-12(19)17(24-18)23-15-6-4-5-7-20-15/h4-10H,1-3H3,(H2,20,21,22,23,24)
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n/an/a 100n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibitory activity against FAK


Bioorg Med Chem Lett 16: 2173-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.053
BindingDB Entry DOI: 10.7270/Q2319VGX
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50003477
PNG
(CHEMBL3234569)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCNCC1 |r|
Show InChI InChI=1S/C24H28F3N7O/c25-24(26,27)23-31-20(33-12-9-29-10-13-33)14-21(32-23)34-11-1-2-19(16-34)22(35)30-8-7-17-3-5-18(15-28)6-4-17/h3-6,14,19,29H,1-2,7-13,16H2,(H,30,35)/t19-/m1/s1
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n/an/a<100n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50181998
PNG
(7-(pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyr...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccnc4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C20H19N5O3/c1-26-16-9-14(10-17(27-2)18(16)28-3)23-20-22-11-13-6-8-25(19(13)24-20)15-5-4-7-21-12-15/h4-12H,1-3H3,(H,22,23,24)
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n/an/a 100n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibitory activity against FAK


Bioorg Med Chem Lett 16: 2173-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.053
BindingDB Entry DOI: 10.7270/Q2319VGX
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50182014
PNG
(7-(pyridin-2-yl)-N-(3,4,5-trimethoxyphenyl)-6,7-di...)
Show SMILES COc1cc(Nc2ncc3CCN(c3n2)c2ccccn2)cc(OC)c1OC
Show InChI InChI=1S/C20H21N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-6,8,10-12H,7,9H2,1-3H3,(H,22,23,24)
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n/an/a 100n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibitory activity against FAK


Bioorg Med Chem Lett 16: 2173-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.053
BindingDB Entry DOI: 10.7270/Q2319VGX
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184043
PNG
(7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxy...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(c4)-c4nnn[nH]4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C22H20N8O3/c1-31-17-10-15(11-18(32-2)19(17)33-3)24-22-23-12-14-7-8-30(21(14)25-22)16-6-4-5-13(9-16)20-26-28-29-27-20/h4-12H,1-3H3,(H,23,24,25)(H,26,27,28,29)
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n/an/a 115n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184005
PNG
(CHEMBL439154 | N-cyclopropyl-2-(3-(2-(3,4,5-trimet...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NC5CC5)c4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C26H27N5O4/c1-33-21-13-19(14-22(34-2)24(21)35-3)29-26-27-15-17-9-10-31(25(17)30-26)20-6-4-5-16(11-20)12-23(32)28-18-7-8-18/h4-6,9-11,13-15,18H,7-8,12H2,1-3H3,(H,28,32)(H,27,29,30)
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n/an/a 117n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50183980
PNG
(7-(3-(2-(2H-tetrazol-5-yl)ethyl)phenyl)-N-(3,4,5-t...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(CCc5nnn[nH]5)c4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C24H24N8O3/c1-33-19-12-17(13-20(34-2)22(19)35-3)26-24-25-14-16-9-10-32(23(16)27-24)18-6-4-5-15(11-18)7-8-21-28-30-31-29-21/h4-6,9-14H,7-8H2,1-3H3,(H,25,26,27)(H,28,29,30,31)
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n/an/a 119n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184003
PNG
(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(c4)C#N)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C22H19N5O3/c1-28-18-10-16(11-19(29-2)20(18)30-3)25-22-24-13-15-7-8-27(21(15)26-22)17-6-4-5-14(9-17)12-23/h4-11,13H,1-3H3,(H,24,25,26)
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n/an/a 126n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
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