Found 223 hits with Last Name = 'smith' and Initial = 'gl' 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 |
|---|
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50018830
(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 | PDB
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B.MOAD
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MCE
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UniChem
Similars
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 (unknown origin) by off-chip mobility shift assay |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018836
(CHEMBL3286826)Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12 |r| Show InChI InChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1 | PDB
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DrugBank
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50448785
(CHEMBL3128069)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 (unknown origin) by Pfizer mobility shift assay |
J Med Chem 57: 1170-87 (2014)
Article DOI: 10.1021/jm401805h
BindingDB Entry DOI: 10.7270/Q29C6ZX5 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018837
(CHEMBL3286827)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O |r| Show InChI InChI=1S/C23H22FN3O4S/c1-13-19-9-16(24)5-7-18(19)23(28)27(2)12-14-4-6-17(32(3,29)30)10-20(14)15-8-21(31-13)22(25)26-11-15/h4-11,13H,12H2,1-3H3,(H2,25,26)/t13-/m1/s1 | PDB
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| Article
PubMed
| <0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018830
(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 | PDB
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| Article
PubMed
| <0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018836
(CHEMBL3286826)Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12 |r| Show InChI InChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1 | PDB
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| Article
PubMed
| <0.0800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018839
(CHEMBL3286829)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2CN(C)C(=O)c2ccc(F)cc12)C1CC1 |r| Show InChI InChI=1S/C23H24FN5O2/c1-12-17-9-15(24)6-7-16(17)23(30)28(2)11-18-20(21(13-4-5-13)27-29(18)3)14-8-19(31-12)22(25)26-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H2,25,26)/t12-/m1/s1 | PDB
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Article
PubMed
| <0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018828
(CHEMBL3286818)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CCOc3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C20H18FN5O2/c1-11-14-8-13(21)3-4-17(14)27-6-5-15-19(16(9-22)26(2)25-15)12-7-18(28-11)20(23)24-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,23,24)/t11-/m1/s1 | PDB
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| Article
PubMed
| <0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50448785
(CHEMBL3128069)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1 | PDB
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| CHEMBL
PC cid
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UniChem
| Article
PubMed
| <0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018829
(CHEMBL3286819)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CCCOc3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C21H20FN5O2/c1-12-15-9-14(22)5-6-18(15)28-7-3-4-16-20(17(10-23)27(2)26-16)13-8-19(29-12)21(24)25-11-13/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H2,24,25)/t12-/m1/s1 | PDB
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PubMed
| <0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018825
(CHEMBL3286815)Show SMILES Nc1ncc-2cc1OCc1cc(F)ccc1OCCCc1n[nH]c(C#N)c-21 Show InChI InChI=1S/C19H16FN5O2/c20-13-3-4-16-12(6-13)10-27-17-7-11(9-23-19(17)22)18-14(2-1-5-26-16)24-25-15(18)8-21/h3-4,6-7,9H,1-2,5,10H2,(H2,22,23)(H,24,25) | PDB
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PubMed
| <0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018833
(CHEMBL3286823)Show SMILES C[C@H]1Oc2nc(cnc2N)-c2c(C)nn(C)c2CN(C)C(=O)c2ccc(F)cc12 |r| Show InChI InChI=1S/C20H21FN6O2/c1-10-17-15-8-23-18(22)19(24-15)29-11(2)14-7-12(21)5-6-13(14)20(28)26(3)9-16(17)27(4)25-10/h5-8,11H,9H2,1-4H3,(H2,22,23)/t11-/m1/s1 | PDB
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UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018835
(CHEMBL3286825)Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3cc(cnc3N)-c12 |r| Show InChI InChI=1S/C21H22FN5O3/c1-11-15-8-13(22)5-6-14(15)21(28)26(2)10-16-18(20(29-4)25-27(16)3)12-7-17(30-11)19(23)24-9-12/h5-9,11H,10H2,1-4H3,(H2,23,24)/t11-/m1/s1 | PDB
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antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018838
(CHEMBL3286828)Show SMILES C[C@H]1Oc2nc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O |r| Show InChI InChI=1S/C22H21FN4O4S/c1-12-17-8-14(23)5-7-16(17)22(28)27(2)11-13-4-6-15(32(3,29)30)9-18(13)19-10-25-20(24)21(26-19)31-12/h4-10,12H,11H2,1-3H3,(H2,24,25)/t12-/m1/s1 | PDB
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018838
(CHEMBL3286828)Show SMILES C[C@H]1Oc2nc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O |r| Show InChI InChI=1S/C22H21FN4O4S/c1-12-17-8-14(23)5-7-16(17)22(28)27(2)11-13-4-6-15(32(3,29)30)9-18(13)19-10-25-20(24)21(26-19)31-12/h4-10,12H,11H2,1-3H3,(H2,24,25)/t12-/m1/s1 | PDB
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018833
(CHEMBL3286823)Show SMILES C[C@H]1Oc2nc(cnc2N)-c2c(C)nn(C)c2CN(C)C(=O)c2ccc(F)cc12 |r| Show InChI InChI=1S/C20H21FN6O2/c1-10-17-15-8-23-18(22)19(24-15)29-11(2)14-7-12(21)5-6-13(14)20(28)26(3)9-16(17)27(4)25-10/h5-8,11H,9H2,1-4H3,(H2,22,23)/t11-/m1/s1 | PDB
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018832
(CHEMBL3286822)Show SMILES CN1Cc2c(c(C)nn2C)-c2cnc(N)c(OCc3cc(F)ccc3C1=O)c2 Show InChI InChI=1S/C20H20FN5O2/c1-11-18-12-7-17(19(22)23-8-12)28-10-13-6-14(21)4-5-15(13)20(27)25(2)9-16(18)26(3)24-11/h4-8H,9-10H2,1-3H3,(H2,22,23) | PDB
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PC sid
UniChem
Similars
| Article
PubMed
| <0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018815
(CHEMBL3286820)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(C)nn(C)c2CN(C)C(=O)c2ccc(F)cc12 |r| Show InChI InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1 | PDB
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Article
PubMed
| <0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018835
(CHEMBL3286825)Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3cc(cnc3N)-c12 |r| Show InChI InChI=1S/C21H22FN5O3/c1-11-15-8-13(22)5-6-14(15)21(28)26(2)10-16-18(20(29-4)25-27(16)3)12-7-17(30-11)19(23)24-9-12/h5-9,11H,10H2,1-4H3,(H2,23,24)/t11-/m1/s1 | PDB
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PubMed
| <0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018818
(CHEMBL3128075)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cn(C)nc1C)c1cc(F)ccc1-n1nccn1 |r| Show InChI InChI=1S/C20H20FN7O/c1-12-17(11-27(3)26-12)14-8-19(20(22)23-10-14)29-13(2)16-9-15(21)4-5-18(16)28-24-6-7-25-28/h4-11,13H,1-3H3,(H2,22,23)/t13-/m1/s1 | PDB
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PubMed
| <0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018821
(CHEMBL3286811)Show SMILES COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)n1 |r| Show InChI InChI=1S/C20H18FN7O2/c1-12(15-10-13(21)5-6-17(15)28-25-8-9-26-28)30-20-18(22)24-11-16(27-20)14-4-3-7-23-19(14)29-2/h3-12H,1-2H3,(H2,22,24)/t12-/m1/s1 | PDB
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PubMed
| <0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018823
(CHEMBL3286813)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cccc(c1)S(C)(=O)=O)c1cc(F)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H20FN5O3S/c1-14(19-12-17(23)6-7-20(19)28-26-8-9-27-28)31-21-11-16(13-25-22(21)24)15-4-3-5-18(10-15)32(2,29)30/h3-14H,1-2H3,(H2,24,25)/t14-/m1/s1 | PDB
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PubMed
| <0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50448785
(CHEMBL3128069)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1 | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018825
(CHEMBL3286815)Show SMILES Nc1ncc-2cc1OCc1cc(F)ccc1OCCCc1n[nH]c(C#N)c-21 Show InChI InChI=1S/C19H16FN5O2/c20-13-3-4-16-12(6-13)10-27-17-7-11(9-23-19(17)22)18-14(2-1-5-26-16)24-25-15(18)8-21/h3-4,6-7,9H,1-2,5,10H2,(H2,22,23)(H,24,25) | PDB
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PubMed
| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018815
(CHEMBL3286820)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(C)nn(C)c2CN(C)C(=O)c2ccc(F)cc12 |r| Show InChI InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1 | PDB
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| PDB
Article
PubMed
| 0.290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50380320
(CHEMBL2017653)Show SMILES Clc1ccc(-c2c(sc(N3CCOCC3)c2C#N)-c2nnc[nH]2)c(Cl)c1 |(13.97,-25.89,;13.2,-24.55,;13.97,-23.21,;13.2,-21.89,;11.67,-21.88,;10.91,-20.55,;11.39,-19.08,;10.14,-18.17,;8.88,-19.08,;7.54,-18.32,;7.53,-16.78,;6.2,-16.02,;4.87,-16.79,;4.88,-18.33,;6.21,-19.1,;9.36,-20.55,;8.46,-21.8,;7.56,-23.05,;12.84,-18.6,;14.09,-19.51,;15.33,-18.61,;14.86,-17.14,;13.32,-17.14,;10.89,-23.21,;9.36,-23.21,;11.66,-24.55,)| Show InChI InChI=1S/C17H13Cl2N5OS/c18-10-1-2-11(13(19)7-10)14-12(8-20)17(24-3-5-25-6-4-24)26-15(14)16-21-9-22-23-16/h1-2,7,9H,3-6H2,(H,21,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
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| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha |
ACS Med Chem Lett 2: 809-813 (2011)
Article DOI: 10.1021/ml200126j
BindingDB Entry DOI: 10.7270/Q2DJ5GN2 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018824
(CHEMBL3286814)Show SMILES Nc1ncc-2cc1OCc1cc(F)ccc1OCCc1n[nH]c(C#N)c-21 Show InChI InChI=1S/C18H14FN5O2/c19-12-1-2-15-11(5-12)9-26-16-6-10(8-22-18(16)21)17-13(3-4-25-15)23-24-14(17)7-20/h1-2,5-6,8H,3-4,9H2,(H2,21,22)(H,23,24) | PDB
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PubMed
| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018826
(CHEMBL3286816)Show InChI InChI=1S/C19H19FN4O2/c1-24-18-12(10-23-24)3-2-6-25-16-5-4-15(20)7-14(16)11-26-17-8-13(18)9-22-19(17)21/h4-5,7-10H,2-3,6,11H2,1H3,(H2,21,22) | PDB
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PubMed
| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018837
(CHEMBL3286827)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O |r| Show InChI InChI=1S/C23H22FN3O4S/c1-13-19-9-16(24)5-7-18(19)23(28)27(2)12-14-4-6-17(32(3,29)30)10-20(14)15-8-21(31-13)22(25)26-11-15/h4-11,13H,12H2,1-3H3,(H2,25,26)/t13-/m1/s1 | PDB
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PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
BDNF/NT-3 growth factors receptor
(Homo sapiens (Human)) | BDBM50018839
(CHEMBL3286829)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2CN(C)C(=O)c2ccc(F)cc12)C1CC1 |r| Show InChI InChI=1S/C23H24FN5O2/c1-12-17-9-15(24)6-7-16(17)23(30)28(2)11-18-20(21(13-4-5-13)27-29(18)3)14-8-19(31-12)22(25)26-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H2,25,26)/t12-/m1/s1 | PDB
MMDB
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| Article
PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of TRKB (unknown origin) by off-chip mobility shift assay |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
BDNF/NT-3 growth factors receptor
(Homo sapiens (Human)) | BDBM50018815
(CHEMBL3286820)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(C)nn(C)c2CN(C)C(=O)c2ccc(F)cc12 |r| Show InChI InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1 | PDB
MMDB
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| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of TRKB (unknown origin) by off-chip mobility shift assay |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018842
(CHEMBL3286832)Show SMILES C[C@H]1Oc2nc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nc1ccc(cn21)C#N |r| Show InChI InChI=1S/C23H18FN7O2/c1-12-16-7-14(24)4-5-15(16)23(32)30(2)11-18-20(17-9-27-21(26)22(29-17)33-12)31-10-13(8-25)3-6-19(31)28-18/h3-7,9-10,12H,11H2,1-2H3,(H2,26,27)/t12-/m1/s1 | PDB
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| PDB
Article
PubMed
| 0.560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50380313
(CHEMBL1234354 | US8633204, 286)Show SMILES COc1ccc(cn1)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCCO)c1=O |r,wU:19.20,wD:22.27,(7.3,4.56,;5.97,5.33,;4.64,4.56,;3.3,5.33,;1.97,4.56,;1.97,3.02,;3.3,2.25,;4.64,3.02,;.64,2.25,;-.7,3.02,;-2.03,2.25,;-3.37,3.02,;-3.37,4.56,;-4.7,2.25,;-4.7,.71,;-6.03,-.06,;-3.37,-.06,;-2.03,.71,;-.7,-.06,;-.7,-1.6,;.64,-2.37,;.64,-3.91,;-.7,-4.68,;-2.03,-3.91,;-2.03,-2.37,;-.7,-6.22,;.64,-6.99,;.64,-8.53,;1.97,-9.3,;.64,.71,;1.97,-.06,)| Show InChI InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16- | PDB
MMDB
NCI pathway
Reactome pathway
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CHEMBL
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Article
PubMed
| 0.570 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha |
ACS Med Chem Lett 2: 809-813 (2011)
Article DOI: 10.1021/ml200126j
BindingDB Entry DOI: 10.7270/Q2DJ5GN2 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018828
(CHEMBL3286818)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CCOc3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C20H18FN5O2/c1-11-14-8-13(21)3-4-17(14)27-6-5-15-19(16(9-22)26(2)25-15)12-7-18(28-11)20(23)24-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,23,24)/t11-/m1/s1 | PDB
KEGG
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PubMed
| 0.570 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50380321
(CHEMBL2017654)Show SMILES Fc1cc(ccc1-c1c(sc(N2CCOCC2)c1C#N)-c1nnc[nH]1)C#N |(23.39,-23.59,;24.93,-23.6,;25.69,-24.93,;27.23,-24.94,;28,-23.6,;27.24,-22.27,;25.7,-22.27,;24.94,-20.94,;25.42,-19.47,;24.17,-18.56,;22.91,-19.47,;21.57,-18.7,;21.56,-17.16,;20.23,-16.4,;18.89,-17.18,;18.9,-18.72,;20.24,-19.48,;23.39,-20.94,;22.49,-22.19,;21.58,-23.43,;26.88,-18.99,;28.12,-19.89,;29.37,-18.99,;28.89,-17.52,;27.35,-17.52,;28,-26.27,;28.77,-27.6,)| Show InChI InChI=1S/C18H13FN6OS/c19-14-7-11(8-20)1-2-12(14)15-13(9-21)18(25-3-5-26-6-4-25)27-16(15)17-22-10-23-24-17/h1-2,7,10H,3-6H2,(H,22,23,24) | PDB
MMDB
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha |
ACS Med Chem Lett 2: 809-813 (2011)
Article DOI: 10.1021/ml200126j
BindingDB Entry DOI: 10.7270/Q2DJ5GN2 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018829
(CHEMBL3286819)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CCCOc3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C21H20FN5O2/c1-12-15-9-14(22)5-6-18(15)28-7-3-4-16-20(17(10-23)27(2)26-16)13-8-19(29-12)21(24)25-11-13/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H2,24,25)/t12-/m1/s1 | PDB
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| 0.620 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018821
(CHEMBL3286811)Show SMILES COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)n1 |r| Show InChI InChI=1S/C20H18FN7O2/c1-12(15-10-13(21)5-6-17(15)28-25-8-9-26-28)30-20-18(22)24-11-16(27-20)14-4-3-7-23-19(14)29-2/h3-12H,1-2H3,(H2,22,24)/t12-/m1/s1 | PDB
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PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018830
(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 | PDB
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| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(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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CHEMBL
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MCE
MMDB
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| PDB
Article
PubMed
| 0.740 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50327904
(2-amino-4-methyl-6-(1H-pyrazol-3-yl)-8-(tetrahydro...)Show SMILES Cc1nc(N)nc2n(C3CCOCC3)c(=O)c(nc12)-c1cc[nH]n1 Show InChI InChI=1S/C15H17N7O2/c1-8-11-13(20-15(16)18-8)22(9-3-6-24-7-4-9)14(23)12(19-11)10-2-5-17-21-10/h2,5,9H,3-4,6-7H2,1H3,(H,17,21)(H2,16,18,20) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of mTOR |
Bioorg Med Chem Lett 20: 6096-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.045
BindingDB Entry DOI: 10.7270/Q2ZK5GWH |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50327907
(CHEMBL1257295 | trans-2-amino-8-(4-hydroxycyclohex...)Show SMILES Cc1ccc(cn1)-c1nc2c(C)nc(N)nc2n([C@H]2CC[C@H](O)CC2)c1=O |r,wU:21.23,wD:18.19,(6.09,-29.48,;4.76,-30.26,;4.77,-31.8,;3.44,-32.58,;2.1,-31.81,;2.09,-30.28,;3.42,-29.5,;.78,-32.59,;-.55,-31.83,;-1.88,-32.6,;-3.22,-31.84,;-3.22,-30.3,;-4.54,-32.61,;-4.55,-34.15,;-5.88,-34.92,;-3.21,-34.92,;-1.88,-34.14,;-.54,-34.91,;-.54,-36.45,;-1.87,-37.22,;-1.87,-38.76,;-.54,-39.53,;-.54,-41.07,;.79,-38.76,;.8,-37.22,;.79,-34.14,;2.13,-34.9,)| Show InChI InChI=1S/C19H22N6O2/c1-10-3-4-12(9-21-10)16-18(27)25(13-5-7-14(26)8-6-13)17-15(23-16)11(2)22-19(20)24-17/h3-4,9,13-14,26H,5-8H2,1-2H3,(H2,20,22,24)/t13-,14- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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UniChem
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| Article
PubMed
| 0.850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of mTOR |
Bioorg Med Chem Lett 20: 6096-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.045
BindingDB Entry DOI: 10.7270/Q2ZK5GWH |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018822
(CHEMBL3286812)Show SMILES CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(cnc1N)-c1cccnc1OC |r| Show InChI InChI=1S/C20H20FN5O3/c1-11(15-9-12(21)6-7-13(15)18(27)23-2)29-20-17(22)25-10-16(26-20)14-5-4-8-24-19(14)28-3/h4-11H,1-3H3,(H2,22,25)(H,23,27)/t11-/m1/s1 | PDB
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| CHEMBL
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PDB
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| PDB
Article
PubMed
| 0.850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018823
(CHEMBL3286813)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cccc(c1)S(C)(=O)=O)c1cc(F)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H20FN5O3S/c1-14(19-12-17(23)6-7-20(19)28-26-8-9-27-28)31-21-11-16(13-25-22(21)24)15-4-3-5-18(10-15)32(2,29)30/h3-14H,1-2H3,(H2,24,25)/t14-/m1/s1 | PDB
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PC sid
UniChem
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PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018824
(CHEMBL3286814)Show SMILES Nc1ncc-2cc1OCc1cc(F)ccc1OCCc1n[nH]c(C#N)c-21 Show InChI InChI=1S/C18H14FN5O2/c19-12-1-2-15-11(5-12)9-26-16-6-10(8-22-18(16)21)17-13(3-4-25-15)23-24-14(17)7-20/h1-2,5-6,8H,3-4,9H2,(H2,21,22)(H,23,24) | PDB
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PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50380314
(CHEMBL2017648)Show SMILES Clc1ccc(cc1)-c1c(sc(N2CCOCC2)c1C#N)-c1nnc[nH]1 Show InChI InChI=1S/C17H14ClN5OS/c18-12-3-1-11(2-4-12)14-13(9-19)17(23-5-7-24-8-6-23)25-15(14)16-20-10-21-22-16/h1-4,10H,5-8H2,(H,20,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha |
ACS Med Chem Lett 2: 809-813 (2011)
Article DOI: 10.1021/ml200126j
BindingDB Entry DOI: 10.7270/Q2DJ5GN2 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50380315
(CHEMBL2017649)Show SMILES Clc1ccc(cc1)-c1c(sc(N2CCOCC2)c1C#N)-c1cc[nH]n1 Show InChI InChI=1S/C18H15ClN4OS/c19-13-3-1-12(2-4-13)16-14(11-20)18(23-7-9-24-10-8-23)25-17(16)15-5-6-21-22-15/h1-6H,7-10H2,(H,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha |
ACS Med Chem Lett 2: 809-813 (2011)
Article DOI: 10.1021/ml200126j
BindingDB Entry DOI: 10.7270/Q2DJ5GN2 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018832
(CHEMBL3286822)Show SMILES CN1Cc2c(c(C)nn2C)-c2cnc(N)c(OCc3cc(F)ccc3C1=O)c2 Show InChI InChI=1S/C20H20FN5O2/c1-11-18-12-7-17(19(22)23-8-12)28-10-13-6-14(21)4-5-15(13)20(27)25(2)9-16(18)26(3)24-11/h4-8H,9-10H2,1-3H3,(H2,22,23) | PDB
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PC sid
UniChem
Similars
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PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018841
(CHEMBL3286831)Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nc1ncc(C)cn21 |r| Show InChI InChI=1S/C23H21FN6O2/c1-12-8-27-23-28-18-11-29(3)22(31)16-5-4-15(24)7-17(16)13(2)32-19-6-14(9-26-21(19)25)20(18)30(23)10-12/h4-10,13H,11H2,1-3H3,(H2,25,26)/t13-/m1/s1 | PDB
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PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018818
(CHEMBL3128075)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cn(C)nc1C)c1cc(F)ccc1-n1nccn1 |r| Show InChI InChI=1S/C20H20FN7O/c1-12-17(11-27(3)26-12)14-8-19(20(22)23-10-14)29-13(2)16-9-15(21)4-5-18(16)28-24-6-7-25-28/h4-11,13H,1-3H3,(H2,22,23)/t13-/m1/s1 | PDB
KEGG
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50018819
(CHEMBL3286809)Show SMILES CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(cnc1N)-c1cn(C)nc1C |r| Show InChI InChI=1S/C20H22FN5O2/c1-11-17(10-26(4)25-11)13-7-18(19(22)24-9-13)28-12(2)16-8-14(21)5-6-15(16)20(27)23-3/h5-10,12H,1-4H3,(H2,22,24)(H,23,27)/t12-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this
Ligand-Target Pair | |
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