Found 32 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50500357
(CHEMBL3746522 | US11066363, Compound 31)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCN(C)C)c1 Show InChI InChI=1S/C28H29N5O/c1-6-18-12-22-23(13-21(18)19-15-30-33(16-19)10-9-32(4)5)28(2,3)27-25(26(22)34)20-8-7-17(14-29)11-24(20)31-27/h7-8,11-13,15-16,31H,6,9-10H2,1-5H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase receptor Ret
(Homo sapiens (Human)) | BDBM50500350
(CHEMBL3746678)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1 Show InChI InChI=1S/C29H31N5O/c1-6-19-13-23-24(14-22(19)20-16-31-34(17-20)11-7-10-33(4)5)29(2,3)28-26(27(23)35)21-9-8-18(15-30)12-25(21)32-28/h8-9,12-14,16-17,32H,6-7,10-11H2,1-5H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of RET (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50499105
(CHEMBL3735401)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1 Show InChI InChI=1S/C28H27N5O2/c1-6-17-10-21-22(11-20(17)18-13-30-33(14-18)15-24(34)32(4)5)28(2,3)27-25(26(21)35)19-8-7-16(12-29)9-23(19)31-27/h7-11,13-14,31H,6,15H2,1-5H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50500351
(CHEMBL3746960 | US11066363, Compound 19)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(C)CC1 Show InChI InChI=1S/C26H28N4O/c1-5-17-13-19-20(14-22(17)30-10-8-29(4)9-11-30)26(2,3)25-23(24(19)31)18-7-6-16(15-27)12-21(18)28-25/h6-7,12-14,28H,5,8-11H2,1-4H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50500352
(CHEMBL3746665 | US11066363, Compound 17)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N(C)C Show InChI InChI=1S/C28H32N4O/c1-6-18-14-21-22(15-24(18)32-11-9-19(10-12-32)31(4)5)28(2,3)27-25(26(21)33)20-8-7-17(16-29)13-23(20)30-27/h7-8,13-15,19,30H,6,9-12H2,1-5H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50362781
(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 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Proto-oncogene tyrosine-protein kinase receptor Ret
(Homo sapiens (Human)) | BDBM50499105
(CHEMBL3735401)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1 Show InChI InChI=1S/C28H27N5O2/c1-6-17-10-21-22(11-20(17)18-13-30-33(14-18)15-24(34)32(4)5)28(2,3)27-25(26(21)35)19-8-7-16(12-29)9-23(19)31-27/h7-11,13-14,31H,6,15H2,1-5H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of RET (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase CLK4
(Homo sapiens (Human)) | BDBM50500350
(CHEMBL3746678)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1 Show InChI InChI=1S/C29H31N5O/c1-6-19-13-23-24(14-22(19)20-16-31-34(17-20)11-7-10-33(4)5)29(2,3)28-26(27(23)35)21-9-8-18(15-30)12-25(21)32-28/h8-9,12-14,16-17,32H,6-7,10-11H2,1-5H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of CLK4 (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50062357
(AP26113 | CHEMBL3397300)Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N(C)C Show InChI InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31) | PDB
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PC cid
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Patents
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50500354
(CHEMBL3747267)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(c1)C(C)(C)C(=O)N(C)C Show InChI InChI=1S/C30H31N5O2/c1-8-18-12-22-23(13-21(18)19-15-32-35(16-19)30(4,5)28(37)34(6)7)29(2,3)27-25(26(22)36)20-10-9-17(14-31)11-24(20)33-27/h9-13,15-16,33H,8H2,1-7H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase receptor Ret
(Homo sapiens (Human)) | BDBM50500350
(CHEMBL3746678)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1 Show InChI InChI=1S/C29H31N5O/c1-6-19-13-23-24(14-22(19)20-16-31-34(17-20)11-7-10-33(4)5)29(2,3)28-26(27(23)35)21-9-8-18(15-30)12-25(21)32-28/h8-9,12-14,16-17,32H,6-7,10-11H2,1-5H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of Ret V804L (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase receptor Ret
(Homo sapiens (Human)) | BDBM50499105
(CHEMBL3735401)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1 Show InChI InChI=1S/C28H27N5O2/c1-6-17-10-21-22(11-20(17)18-13-30-33(14-18)15-24(34)32(4)5)28(2,3)27-25(26(21)35)19-8-7-16(12-29)9-23(19)31-27/h7-11,13-14,31H,6,15H2,1-5H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of Ret V804M (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase receptor Ret
(Homo sapiens (Human)) | BDBM50499105
(CHEMBL3735401)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1 Show InChI InChI=1S/C28H27N5O2/c1-6-17-10-21-22(11-20(17)18-13-30-33(14-18)15-24(34)32(4)5)28(2,3)27-25(26(21)35)19-8-7-16(12-29)9-23(19)31-27/h7-11,13-14,31H,6,15H2,1-5H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of Ret V804L (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 1
(Homo sapiens (Human)) | BDBM50499105
(CHEMBL3735401)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1 Show InChI InChI=1S/C28H27N5O2/c1-6-17-10-21-22(11-20(17)18-13-30-33(14-18)15-24(34)32(4)5)28(2,3)27-25(26(21)35)19-8-7-16(12-29)9-23(19)31-27/h7-11,13-14,31H,6,15H2,1-5H3 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
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AffyNet
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MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of IRAK1 (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50500350
(CHEMBL3746678)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1 Show InChI InChI=1S/C29H31N5O/c1-6-19-13-23-24(14-22(19)20-16-31-34(17-20)11-7-10-33(4)5)29(2,3)28-26(27(23)35)21-9-8-18(15-30)12-25(21)32-28/h8-9,12-14,16-17,32H,6-7,10-11H2,1-5H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase CLK4
(Homo sapiens (Human)) | BDBM50499105
(CHEMBL3735401)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1 Show InChI InChI=1S/C28H27N5O2/c1-6-17-10-21-22(11-20(17)18-13-30-33(14-18)15-24(34)32(4)5)28(2,3)27-25(26(21)35)19-8-7-16(12-29)9-23(19)31-27/h7-11,13-14,31H,6,15H2,1-5H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of CLK4 (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 1
(Homo sapiens (Human)) | BDBM50500350
(CHEMBL3746678)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1 Show InChI InChI=1S/C29H31N5O/c1-6-19-13-23-24(14-22(19)20-16-31-34(17-20)11-7-10-33(4)5)29(2,3)28-26(27(23)35)21-9-8-18(15-30)12-25(21)32-28/h8-9,12-14,16-17,32H,6-7,10-11H2,1-5H3 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of IRAK1 (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase receptor Ret
(Homo sapiens (Human)) | BDBM50500350
(CHEMBL3746678)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1 Show InChI InChI=1S/C29H31N5O/c1-6-19-13-23-24(14-22(19)20-16-31-34(17-20)11-7-10-33(4)5)29(2,3)28-26(27(23)35)21-9-8-18(15-30)12-25(21)32-28/h8-9,12-14,16-17,32H,6-7,10-11H2,1-5H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of Ret V804M (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50499104
(CHEMBL3736273)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(c1)C1CCNCC1 Show InChI InChI=1S/C29H29N5O/c1-4-18-12-23-24(13-22(18)19-15-32-34(16-19)20-7-9-31-10-8-20)29(2,3)28-26(27(23)35)21-6-5-17(14-30)11-25(21)33-28/h5-6,11-13,15-16,20,31,33H,4,7-10H2,1-3H3 | PDB
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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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50436850
(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) | PDB
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| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50500360
(CHEMBL3747134 | US11066363, Compound 9)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cc[nH]n1 Show InChI InChI=1S/C24H20N4O/c1-4-14-10-17-18(11-16(14)19-7-8-26-28-19)24(2,3)23-21(22(17)29)15-6-5-13(12-25)9-20(15)27-23/h5-11,27H,4H2,1-3H3,(H,26,28) | PDB
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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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50500355
(CHEMBL3747108 | US11066363, Compound 36)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(c1)C(=O)N(C)C Show InChI InChI=1S/C27H25N5O2/c1-6-16-10-20-21(11-19(16)17-13-29-32(14-17)26(34)31(4)5)27(2,3)25-23(24(20)33)18-8-7-15(12-28)9-22(18)30-25/h7-11,13-14,30H,6H2,1-5H3 | PDB
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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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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Article
PubMed
| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50500353
(CHEMBL3746395 | US11066363, Compound 10)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnoc1 Show InChI InChI=1S/C24H19N3O2/c1-4-14-8-18-19(9-17(14)15-11-26-29-12-15)24(2,3)23-21(22(18)28)16-6-5-13(10-25)7-20(16)27-23/h5-9,11-12,27H,4H2,1-3H3 | PDB
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| Article
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| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50500356
(CHEMBL3747406 | US11066363, Compound 7)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(C)c1 Show InChI InChI=1S/C25H22N4O/c1-5-15-9-19-20(10-18(15)16-12-27-29(4)13-16)25(2,3)24-22(23(19)30)17-7-6-14(11-26)8-21(17)28-24/h6-10,12-13,28H,5H2,1-4H3 | PDB
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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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50500358
(CHEMBL3746482)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cn[nH]c1 Show InChI InChI=1S/C24H20N4O/c1-4-14-8-18-19(9-17(14)15-11-26-27-12-15)24(2,3)23-21(22(18)29)16-6-5-13(10-25)7-20(16)28-23/h5-9,11-12,28H,4H2,1-3H3,(H,26,27) | PDB
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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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50499126
(CHEMBL3734844)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(c1)C1CCOCC1 Show InChI InChI=1S/C29H28N4O2/c1-4-18-12-23-24(13-22(18)19-15-31-33(16-19)20-7-9-35-10-8-20)29(2,3)28-26(27(23)34)21-6-5-17(14-30)11-25(21)32-28/h5-6,11-13,15-16,20,32H,4,7-10H2,1-3H3 | PDB
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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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(Homo sapiens (Human)) | BDBM50500359
(CHEMBL3747611 | US11066363, Compound 13)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn[nH]1 Show InChI InChI=1S/C23H19N5O/c1-4-13-8-16-17(9-15(13)19-11-25-28-27-19)23(2,3)22-20(21(16)29)14-6-5-12(10-24)7-18(14)26-22/h5-9,11,26H,4H2,1-3H3,(H,25,27,28) | PDB
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| n/a | n/a | 115 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50500350
(CHEMBL3746678)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1 Show InChI InChI=1S/C29H31N5O/c1-6-19-13-23-24(14-22(19)20-16-31-34(17-20)11-7-10-33(4)5)29(2,3)28-26(27(23)35)21-9-8-18(15-30)12-25(21)32-28/h8-9,12-14,16-17,32H,6-7,10-11H2,1-5H3 | PDB
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| n/a | n/a | 234 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50499105
(CHEMBL3735401)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1 Show InChI InChI=1S/C28H27N5O2/c1-6-17-10-21-22(11-20(17)18-13-30-33(14-18)15-24(34)32(4)5)28(2,3)27-25(26(21)35)19-8-7-16(12-29)9-23(19)31-27/h7-11,13-14,31H,6,15H2,1-5H3 | PDB
MMDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 465 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM50500350
(CHEMBL3746678)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CCCN(C)C)c1 Show InChI InChI=1S/C29H31N5O/c1-6-19-13-23-24(14-22(19)20-16-31-34(17-20)11-7-10-33(4)5)29(2,3)28-26(27(23)35)21-9-8-18(15-30)12-25(21)32-28/h8-9,12-14,16-17,32H,6-7,10-11H2,1-5H3 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of CSNK2A1 (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM50499105
(CHEMBL3735401)Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1 Show InChI InChI=1S/C28H27N5O2/c1-6-17-10-21-22(11-20(17)18-13-30-33(14-18)15-24(34)32(4)5)28(2,3)27-25(26(21)35)19-8-7-16(12-29)9-23(19)31-27/h7-11,13-14,31H,6,15H2,1-5H3 | PDB
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PC cid
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UniChem
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| n/a | n/a | <1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description
Inhibition of CSNK2A1 (unknown origin) |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136
BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this
Ligand-Target Pair | |
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