Found 2 hits 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
(352/353 > 99%)†
(Homo sapiens (Human)) | BDBM50396262
(CHEMBL2172322)Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)S(=O)(=O)NCC=C)nc2cc(CN3CCCCC3)ccc12 |r,wU:5.8,2.1,(2.29,-8.47,;3.44,-9.5,;4.9,-9.03,;5.23,-7.52,;6.69,-7.05,;7.84,-8.08,;7.52,-9.59,;6.05,-10.06,;9.3,-7.6,;10.54,-8.5,;10.55,-10.04,;11.88,-10.81,;13.21,-10.04,;11.89,-12.35,;13.22,-13.11,;13.23,-14.66,;11.89,-15.44,;10.56,-14.67,;10.56,-13.12,;9.22,-15.43,;9.98,-16.76,;8.45,-16.76,;7.89,-14.66,;6.56,-15.43,;5.22,-14.66,;3.89,-15.43,;11.79,-7.6,;11.31,-6.13,;12.07,-4.8,;11.3,-3.47,;12.06,-2.13,;13.6,-2.12,;14.38,-3.47,;15.91,-3.46,;16.68,-2.13,;15.9,-.79,;14.36,-.8,;9.75,-3.48,;9,-4.82,;9.77,-6.14,)| Show InChI InChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37)/t22-,25+ | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ALK enzyme |
J Med Chem 55: 6523-40 (2012)
Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
ALK tyrosine kinase receptor
(352/353 > 99%)†
(Homo sapiens (Human)) | BDBM50396262
(CHEMBL2172322)Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)S(=O)(=O)NCC=C)nc2cc(CN3CCCCC3)ccc12 |r,wU:5.8,2.1,(2.29,-8.47,;3.44,-9.5,;4.9,-9.03,;5.23,-7.52,;6.69,-7.05,;7.84,-8.08,;7.52,-9.59,;6.05,-10.06,;9.3,-7.6,;10.54,-8.5,;10.55,-10.04,;11.88,-10.81,;13.21,-10.04,;11.89,-12.35,;13.22,-13.11,;13.23,-14.66,;11.89,-15.44,;10.56,-14.67,;10.56,-13.12,;9.22,-15.43,;9.98,-16.76,;8.45,-16.76,;7.89,-14.66,;6.56,-15.43,;5.22,-14.66,;3.89,-15.43,;11.79,-7.6,;11.31,-6.13,;12.07,-4.8,;11.3,-3.47,;12.06,-2.13,;13.6,-2.12,;14.38,-3.47,;15.91,-3.46,;16.68,-2.13,;15.9,-.79,;14.36,-.8,;9.75,-3.48,;9,-4.82,;9.77,-6.14,)| Show InChI InChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37)/t22-,25+ | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ALK Tyr1604 phosphorylation by cell based assay |
J Med Chem 55: 6523-40 (2012)
Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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