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BDBM50362781 1256580-46-7::AF802::Alecensa::Alectinib::CH5424802::CHEMBL1738797::US9126931, 366

SMILES: CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1

InChI Key: InChIKey=KDGFLJKFZUIJMX-UHFFFAOYSA-N

Data: 3 KI  11 IC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50362781   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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US Patent
n/an/a 5.30n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
ALK-inhibiting activity was measured by following an activity of inhibiting phosphorylation by biotinylated peptide (EGPWLEEEEEAYGWMDF). For the dete...


US Patent US9126931 (2015)


BindingDB Entry DOI: 10.7270/Q22J69N8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a 4.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human RET using Biotin-EGPWLEEEEEAYGWMDF as substrate incubated for 60 mins by TR-FRET assay


Eur J Med Chem 118: 244-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.046
BindingDB Entry DOI: 10.7270/Q2Q81G02
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a 19n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALK expressed in human NCI-H3122 cells assessed as cell growth inhibition after 72 hrs by SRB/CCK-8 assay


Eur J Med Chem 118: 244-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.046
BindingDB Entry DOI: 10.7270/Q2Q81G02
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a>5.00E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of MET using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP


Bioorg Med Chem 20: 1271-80 (2012)


Article DOI: 10.1016/j.bmc.2011.12.021
BindingDB Entry DOI: 10.7270/Q23B60KW
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a>5.00E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of KIT using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP


Bioorg Med Chem 20: 1271-80 (2012)


Article DOI: 10.1016/j.bmc.2011.12.021
BindingDB Entry DOI: 10.7270/Q23B60KW
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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NCI pathway
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n/an/a 1.40E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of KDR using Bio-Gastrintide as substrate by TR-FRET assay in presence of 50 uM of ATP


Bioorg Med Chem 20: 1271-80 (2012)


Article DOI: 10.1016/j.bmc.2011.12.021
BindingDB Entry DOI: 10.7270/Q23B60KW
More data for this
Ligand-Target Pair
EML4-ALK


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a 2n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay


J Med Chem 58: 9296-9308 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 26: 5399-5402 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.039
BindingDB Entry DOI: 10.7270/Q22809JW
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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2.00E+3n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 L2026M mutant (unknown origin)


Eur J Med Chem 134: 348-356 (2017)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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>3.00E+3n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 G2032R mutant (unknown origin)


Eur J Med Chem 134: 348-356 (2017)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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2.40E+3n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of wild type ROS1 (unknown origin)


Eur J Med Chem 134: 348-356 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a 15n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA


Eur J Med Chem 105: 39-56 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA


Eur J Med Chem 105: 39-56 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a 1.90n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK using Bio-Gastrintide as substrate by TR-FRET assay in presence of 30 uM of ATP


Bioorg Med Chem 20: 1271-80 (2012)


Article DOI: 10.1016/j.bmc.2011.12.021
BindingDB Entry DOI: 10.7270/Q23B60KW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)