Found 33 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
(Homo sapiens (Human)) | BDBM175251
(US9115140, I-123)Show SMILES CCN1CCC(CC1)c1cc(Nc2ncc3sc(C(N)=O)c(-c4ccccc4OC(F)(F)F)c3n2)n(n1)C(C)C |(9.8,6.65,;10.7,5.41,;10.08,4,;8.55,3.84,;7.92,2.43,;8.83,1.19,;10.36,1.35,;10.98,2.75,;8.2,-.22,;6.69,-.54,;6.53,-2.07,;5.2,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,;-.27,-.06,;-1.17,-1.3,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,;-.27,-2.55,;-.74,-4.01,;-2.25,-4.33,;-2.73,-5.8,;-1.7,-6.94,;-.19,-6.62,;.29,-5.16,;1.79,-4.84,;2.82,-5.98,;3.85,-7.13,;3.97,-4.95,;1.68,-7.01,;1.2,-2.07,;2.53,-2.84,;7.94,-2.7,;8.97,-1.55,;8.26,-4.21,;7.11,-5.24,;9.72,-4.68,)| Show InChI InChI=1S/C27H30F3N7O2S/c1-4-36-11-9-16(10-12-36)18-13-21(37(35-18)15(2)3)33-26-32-14-20-23(34-26)22(24(40-20)25(31)38)17-7-5-6-8-19(17)39-27(28,29)30/h5-8,13-16H,4,9-12H2,1-3H3,(H2,31,38)(H,32,33,34) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175246
(US9115140, I-26)Show SMILES CC(C)Oc1cc(ccc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3OC(F)(F)F)c2n1)C1CCN(C)CC1 |(5.2,-4.38,;6.53,-5.15,;6.53,-6.69,;7.87,-4.38,;7.87,-2.84,;9.2,-2.07,;9.2,-.53,;7.87,.24,;6.53,-.53,;6.53,-2.07,;5.2,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,;-.27,-.06,;-1.17,-1.3,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,;-.27,-2.55,;-.74,-4.01,;-2.25,-4.33,;-2.73,-5.8,;-1.7,-6.94,;-.19,-6.62,;.29,-5.16,;1.79,-4.84,;2.82,-5.98,;3.85,-7.13,;3.97,-4.95,;1.68,-7.01,;1.2,-2.07,;2.53,-2.84,;10.53,.24,;10.53,1.78,;11.87,2.55,;13.2,1.78,;14.53,2.55,;13.2,.24,;11.87,-.53,)| Show InChI InChI=1S/C29H30F3N5O3S/c1-16(2)39-22-14-18(17-10-12-37(3)13-11-17)8-9-20(22)35-28-34-15-23-25(36-28)24(26(41-23)27(33)38)19-6-4-5-7-21(19)40-29(30,31)32/h4-9,14-17H,10-13H2,1-3H3,(H2,33,38)(H,34,35,36) | PDB
KEGG
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antibodypedia
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| Purchase
PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175253
(US9115140, I-131)Show SMILES COc1ncccc1-c1c(sc2cnc(Nc3cc(F)c(cc3OC(C)C)C3CCN(C)CC3)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;10.53,-2.84,;9.2,-.53,;7.87,.24,;6.53,-.53,;5.2,.24,;5.2,1.78,;3.86,2.55,;6.53,2.55,;10.53,.24,;10.53,1.78,;11.87,2.55,;13.2,1.78,;14.53,2.55,;13.2,.24,;11.87,-.53,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C28H31FN6O3S/c1-15(2)38-21-12-18(16-7-10-35(3)11-8-16)19(29)13-20(21)33-28-32-14-22-24(34-28)23(25(39-22)26(30)36)17-6-5-9-31-27(17)37-4/h5-6,9,12-16H,7-8,10-11H2,1-4H3,(H2,30,36)(H,32,33,34) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175250
(US9115140, I-118)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3cc(C)c(cc3OC(C)C)N3CCC(C3)N(C)C)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;5.2,-4.38,;3.86,-5.15,;3.86,-6.69,;2.53,-7.46,;5.2,-7.46,;6.53,-6.69,;6.53,-5.15,;7.87,-4.38,;7.87,-2.84,;6.53,-2.07,;9.2,-2.07,;5.2,-9,;3.95,-9.91,;4.43,-11.37,;5.97,-11.37,;6.44,-9.91,;6.87,-12.62,;8.4,-12.46,;6.25,-14.03,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C30H36N6O3S/c1-17(2)39-24-14-22(36-12-11-19(16-36)35(4)5)18(3)13-21(24)33-30-32-15-25-27(34-30)26(28(40-25)29(31)37)20-9-7-8-10-23(20)38-6/h7-10,13-15,17,19H,11-12,16H2,1-6H3,(H2,31,37)(H,32,33,34) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175250
(US9115140, I-118)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3cc(C)c(cc3OC(C)C)N3CCC(C3)N(C)C)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;5.2,-4.38,;3.86,-5.15,;3.86,-6.69,;2.53,-7.46,;5.2,-7.46,;6.53,-6.69,;6.53,-5.15,;7.87,-4.38,;7.87,-2.84,;6.53,-2.07,;9.2,-2.07,;5.2,-9,;3.95,-9.91,;4.43,-11.37,;5.97,-11.37,;6.44,-9.91,;6.87,-12.62,;8.4,-12.46,;6.25,-14.03,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C30H36N6O3S/c1-17(2)39-24-14-22(36-12-11-19(16-36)35(4)5)18(3)13-21(24)33-30-32-15-25-27(34-30)26(28(40-25)29(31)37)20-9-7-8-10-23(20)38-6/h7-10,13-15,17,19H,11-12,16H2,1-6H3,(H2,31,37)(H,32,33,34) | PDB
KEGG
UniProtKB/SwissProt
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DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175248
(US9115140, I-100)Show SMILES COc1ncccc1-c1c(sc2cnc(Nc3cc(C)c(cc3OC(C)C)N3CCN(C)CC3)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;5.2,-4.38,;3.86,-5.15,;3.86,-6.69,;2.53,-7.46,;5.2,-7.46,;6.53,-6.69,;6.53,-5.15,;7.87,-4.38,;7.87,-2.84,;6.53,-2.07,;9.2,-2.07,;5.2,-9,;6.53,-9.77,;6.53,-11.31,;5.2,-12.08,;5.2,-13.62,;3.86,-11.31,;3.86,-9.77,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C28H33N7O3S/c1-16(2)38-21-14-20(35-11-9-34(4)10-12-35)17(3)13-19(21)32-28-31-15-22-24(33-28)23(25(39-22)26(29)36)18-7-6-8-30-27(18)37-5/h6-8,13-16H,9-12H2,1-5H3,(H2,29,36)(H,31,32,33) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175248
(US9115140, I-100)Show SMILES COc1ncccc1-c1c(sc2cnc(Nc3cc(C)c(cc3OC(C)C)N3CCN(C)CC3)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;5.2,-4.38,;3.86,-5.15,;3.86,-6.69,;2.53,-7.46,;5.2,-7.46,;6.53,-6.69,;6.53,-5.15,;7.87,-4.38,;7.87,-2.84,;6.53,-2.07,;9.2,-2.07,;5.2,-9,;6.53,-9.77,;6.53,-11.31,;5.2,-12.08,;5.2,-13.62,;3.86,-11.31,;3.86,-9.77,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C28H33N7O3S/c1-16(2)38-21-14-20(35-11-9-34(4)10-12-35)17(3)13-19(21)32-28-31-15-22-24(33-28)23(25(39-22)26(29)36)18-7-6-8-30-27(18)37-5/h6-8,13-16H,9-12H2,1-5H3,(H2,29,36)(H,31,32,33) | PDB
KEGG
UniProtKB/SwissProt
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DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175253
(US9115140, I-131)Show SMILES COc1ncccc1-c1c(sc2cnc(Nc3cc(F)c(cc3OC(C)C)C3CCN(C)CC3)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;10.53,-2.84,;9.2,-.53,;7.87,.24,;6.53,-.53,;5.2,.24,;5.2,1.78,;3.86,2.55,;6.53,2.55,;10.53,.24,;10.53,1.78,;11.87,2.55,;13.2,1.78,;14.53,2.55,;13.2,.24,;11.87,-.53,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C28H31FN6O3S/c1-15(2)38-21-12-18(16-7-10-35(3)11-8-16)19(29)13-20(21)33-28-32-14-22-24(34-28)23(25(39-22)26(30)36)17-6-5-9-31-27(17)37-4/h5-6,9,12-16H,7-8,10-11H2,1-4H3,(H2,30,36)(H,32,33,34) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175251
(US9115140, I-123)Show SMILES CCN1CCC(CC1)c1cc(Nc2ncc3sc(C(N)=O)c(-c4ccccc4OC(F)(F)F)c3n2)n(n1)C(C)C |(9.8,6.65,;10.7,5.41,;10.08,4,;8.55,3.84,;7.92,2.43,;8.83,1.19,;10.36,1.35,;10.98,2.75,;8.2,-.22,;6.69,-.54,;6.53,-2.07,;5.2,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,;-.27,-.06,;-1.17,-1.3,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,;-.27,-2.55,;-.74,-4.01,;-2.25,-4.33,;-2.73,-5.8,;-1.7,-6.94,;-.19,-6.62,;.29,-5.16,;1.79,-4.84,;2.82,-5.98,;3.85,-7.13,;3.97,-4.95,;1.68,-7.01,;1.2,-2.07,;2.53,-2.84,;7.94,-2.7,;8.97,-1.55,;8.26,-4.21,;7.11,-5.24,;9.72,-4.68,)| Show InChI InChI=1S/C27H30F3N7O2S/c1-4-36-11-9-16(10-12-36)18-13-21(37(35-18)15(2)3)33-26-32-14-20-23(34-26)22(24(40-20)25(31)38)17-7-5-6-8-19(17)39-27(28,29)30/h5-8,13-16H,4,9-12H2,1-3H3,(H2,31,38)(H,32,33,34) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175255
(US9115140, I-159)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3ccc(CN4CCN(C)CC4)cc3OC(C)C)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;9.2,-.53,;10.53,.24,;11.87,-.53,;13.2,.24,;14.53,-.53,;14.53,-2.07,;15.87,-2.84,;13.2,-2.84,;11.87,-2.07,;7.87,.24,;6.53,-.53,;5.2,.24,;5.2,1.78,;3.86,2.55,;6.53,2.55,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C29H34N6O3S/c1-18(2)38-23-15-19(17-35-13-11-34(3)12-14-35)9-10-21(23)32-29-31-16-24-26(33-29)25(27(39-24)28(30)36)20-7-5-6-8-22(20)37-4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H2,30,36)(H,31,32,33) | PDB
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| PC cid
PC sid
UniChem
Similars
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175245
(US9115140, I-16)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3ccc(cc3OC(C)C)C3CCN(C)CC3)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;9.2,-.53,;7.87,.24,;6.53,-.53,;5.2,.24,;5.2,1.78,;3.86,2.55,;6.53,2.55,;10.53,.24,;10.53,1.78,;11.87,2.55,;13.2,1.78,;14.53,2.55,;13.2,.24,;11.87,-.53,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C29H33N5O3S/c1-17(2)37-23-15-19(18-11-13-34(3)14-12-18)9-10-21(23)32-29-31-16-24-26(33-29)25(27(38-24)28(30)35)20-7-5-6-8-22(20)36-4/h5-10,15-18H,11-14H2,1-4H3,(H2,30,35)(H,31,32,33) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175247
(US9115140, I-38)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3cnc(cc3OC(C)C)C3CCN(C)CC3)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;9.2,-.53,;7.87,.24,;6.53,-.53,;5.2,.24,;5.2,1.78,;3.86,2.55,;6.53,2.55,;10.53,.24,;10.53,1.78,;11.87,2.55,;13.2,1.78,;14.53,2.55,;13.2,.24,;11.87,-.53,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C28H32N6O3S/c1-16(2)37-22-13-19(17-9-11-34(3)12-10-17)30-14-20(22)32-28-31-15-23-25(33-28)24(26(38-23)27(29)35)18-7-5-6-8-21(18)36-4/h5-8,13-17H,9-12H2,1-4H3,(H2,29,35)(H,31,32,33) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175257
(US9115140, I-172)Show SMILES COc1ncc(F)cc1-c1c(sc2cnc(Nc3cc(nn3C(C)C)C3CCOCC3)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-4.23,-6.12,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;5.2,-4.38,;3.95,-5.29,;4.43,-6.75,;5.97,-6.75,;6.44,-5.29,;7.91,-4.81,;8.23,-3.31,;9.05,-5.84,;3.52,-8,;1.99,-7.84,;1.09,-9.08,;1.71,-10.49,;3.24,-10.65,;4.15,-9.41,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C24H26FN7O3S/c1-12(2)32-18(9-16(31-32)13-4-6-35-7-5-13)29-24-28-11-17-20(30-24)19(21(36-17)22(26)33)15-8-14(25)10-27-23(15)34-3/h8-13H,4-7H2,1-3H3,(H2,26,33)(H,28,29,30) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175255
(US9115140, I-159)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3ccc(CN4CCN(C)CC4)cc3OC(C)C)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;9.2,-.53,;10.53,.24,;11.87,-.53,;13.2,.24,;14.53,-.53,;14.53,-2.07,;15.87,-2.84,;13.2,-2.84,;11.87,-2.07,;7.87,.24,;6.53,-.53,;5.2,.24,;5.2,1.78,;3.86,2.55,;6.53,2.55,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C29H34N6O3S/c1-18(2)38-23-15-19(17-35-13-11-34(3)12-14-35)9-10-21(23)32-29-31-16-24-26(33-29)25(27(39-24)28(30)36)20-7-5-6-8-22(20)37-4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H2,30,36)(H,31,32,33) | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175249
(US9115140, I-115)Show SMILES CC(C)Oc1cc(ccc1Nc1ncc2sc(C(N)=O)c(-c3ccoc3C)c2n1)C1CCN(C)CC1 |(6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;7.87,-4.38,;6.53,-5.15,;6.53,-6.69,;5.2,-7.46,;3.86,-6.69,;3.86,-5.15,;5.2,-4.38,;5.2,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,;-.27,-.06,;-1.17,-1.3,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,;-.27,-2.55,;-.74,-4.01,;.16,-5.26,;-.74,-6.51,;-2.21,-6.03,;-2.21,-4.49,;-3.45,-3.58,;1.2,-2.07,;2.53,-2.84,;5.2,-9,;6.53,-9.77,;6.53,-11.31,;5.2,-12.08,;5.2,-13.62,;3.86,-11.31,;3.86,-9.77,)| Show InChI InChI=1S/C27H31N5O3S/c1-15(2)35-21-13-18(17-7-10-32(4)11-8-17)5-6-20(21)30-27-29-14-22-24(31-27)23(25(36-22)26(28)33)19-9-12-34-16(19)3/h5-6,9,12-15,17H,7-8,10-11H2,1-4H3,(H2,28,33)(H,29,30,31) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175257
(US9115140, I-172)Show SMILES COc1ncc(F)cc1-c1c(sc2cnc(Nc3cc(nn3C(C)C)C3CCOCC3)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-4.23,-6.12,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;5.2,-4.38,;3.95,-5.29,;4.43,-6.75,;5.97,-6.75,;6.44,-5.29,;7.91,-4.81,;8.23,-3.31,;9.05,-5.84,;3.52,-8,;1.99,-7.84,;1.09,-9.08,;1.71,-10.49,;3.24,-10.65,;4.15,-9.41,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C24H26FN7O3S/c1-12(2)32-18(9-16(31-32)13-4-6-35-7-5-13)29-24-28-11-17-20(30-24)19(21(36-17)22(26)33)15-8-14(25)10-27-23(15)34-3/h8-13H,4-7H2,1-3H3,(H2,26,33)(H,28,29,30) | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM60576
(US9115140, I-191)Show SMILES COc1nc(C)ccc1-c1c(CO)sc2cnc(Nc3cc(C)c(cc3OC(C)C)N3CCN(C)CC3)nc12 |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.09,-8.43,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-2.71,-1.3,;-3.48,.03,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;6.53,-.53,;7.87,.24,;7.87,1.78,;9.2,-.53,;9.2,-2.07,;7.87,-2.84,;7.87,-4.38,;6.53,-5.15,;5.2,-4.38,;6.53,-6.69,;10.53,.24,;10.53,1.78,;11.87,2.55,;13.2,1.78,;14.53,2.55,;13.2,.24,;11.87,-.53,;2.53,-2.84,;1.2,-2.07,)| Show InChI InChI=1S/C29H36N6O3S/c1-17(2)38-23-14-22(35-11-9-34(5)10-12-35)18(3)13-21(23)32-29-30-15-24-27(33-29)26(25(16-36)39-24)20-8-7-19(4)31-28(20)37-6/h7-8,13-15,17,36H,9-12,16H2,1-6H3,(H,30,32,33) | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175244
(US9115140, I-13)Show SMILES COc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3)c2n1 Show InChI InChI=1S/C27H29N5O2S/c1-16-13-20(21(34-3)14-19(16)17-9-11-32(2)12-10-17)30-27-29-15-22-24(31-27)23(25(35-22)26(28)33)18-7-5-4-6-8-18/h4-8,13-15,17H,9-12H2,1-3H3,(H2,28,33)(H,29,30,31) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175254
(US9115140, I-132)Show SMILES COc1ncccc1-c1c(sc2cnc(Nc3cc(C)c(cc3OC(C)C)-n3ccnc3C)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;5.2,-4.38,;3.86,-5.15,;3.86,-6.69,;2.53,-7.46,;5.2,-7.46,;6.53,-6.69,;6.53,-5.15,;7.87,-4.38,;7.87,-2.84,;6.53,-2.07,;9.2,-2.07,;5.2,-9,;3.95,-9.91,;4.43,-11.37,;5.97,-11.37,;6.44,-9.91,;7.91,-9.43,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C27H27N7O3S/c1-14(2)37-20-12-19(34-10-9-29-16(34)4)15(3)11-18(20)32-27-31-13-21-23(33-27)22(24(38-21)25(28)35)17-7-6-8-30-26(17)36-5/h6-14H,1-5H3,(H2,28,35)(H,31,32,33) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175249
(US9115140, I-115)Show SMILES CC(C)Oc1cc(ccc1Nc1ncc2sc(C(N)=O)c(-c3ccoc3C)c2n1)C1CCN(C)CC1 |(6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;7.87,-4.38,;6.53,-5.15,;6.53,-6.69,;5.2,-7.46,;3.86,-6.69,;3.86,-5.15,;5.2,-4.38,;5.2,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,;-.27,-.06,;-1.17,-1.3,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,;-.27,-2.55,;-.74,-4.01,;.16,-5.26,;-.74,-6.51,;-2.21,-6.03,;-2.21,-4.49,;-3.45,-3.58,;1.2,-2.07,;2.53,-2.84,;5.2,-9,;6.53,-9.77,;6.53,-11.31,;5.2,-12.08,;5.2,-13.62,;3.86,-11.31,;3.86,-9.77,)| Show InChI InChI=1S/C27H31N5O3S/c1-15(2)35-21-13-18(17-7-10-32(4)11-8-17)5-6-20(21)30-27-29-14-22-24(31-27)23(25(36-22)26(28)33)19-9-12-34-16(19)3/h5-6,9,12-15,17H,7-8,10-11H2,1-4H3,(H2,28,33)(H,29,30,31) | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175258
(US9115140, I-176)Show SMILES COc1ncccc1-c1c(sc2cnc(Nc3cccc(N4CCN(C)CC4)c3OC(C)C)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;5.2,-4.38,;3.86,-5.15,;3.86,-6.69,;5.2,-7.46,;6.53,-6.69,;7.87,-7.46,;9.2,-6.69,;10.53,-7.46,;10.53,-9,;11.87,-9.77,;9.2,-9.77,;7.87,-9,;6.53,-5.15,;7.87,-4.38,;7.87,-2.84,;6.53,-2.07,;9.2,-2.07,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C27H31N7O3S/c1-16(2)37-23-18(8-5-9-19(23)34-13-11-33(3)12-14-34)31-27-30-15-20-22(32-27)21(24(38-20)25(28)35)17-7-6-10-29-26(17)36-4/h5-10,15-16H,11-14H2,1-4H3,(H2,28,35)(H,30,31,32) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175260
(US9115140, I-202)Show SMILES COc1ccc(F)cc1-c1c(CO)sc2cnc(Nc3ccc(cc3OC(C)C)N3CCN(C)CC3)nc12 |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-4.23,-6.12,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-2.71,-1.3,;-3.48,.03,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;9.2,-.53,;7.87,.24,;6.53,-.53,;5.2,.24,;5.2,1.78,;3.86,2.55,;6.53,2.55,;10.53,.24,;10.53,1.78,;11.87,2.55,;13.2,1.78,;14.53,2.55,;13.2,.24,;11.87,-.53,;2.53,-2.84,;1.2,-2.07,)| Show InChI InChI=1S/C28H32FN5O3S/c1-17(2)37-23-14-19(34-11-9-33(3)10-12-34)6-7-21(23)31-28-30-15-24-27(32-28)26(25(16-35)38-24)20-13-18(29)5-8-22(20)36-4/h5-8,13-15,17,35H,9-12,16H2,1-4H3,(H,30,31,32) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175243
(US9115140, I-7)Show SMILES COc1cc(ccc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3)c2n1)N1CCN(CC1)C(C)C Show InChI InChI=1S/C27H30N6O2S/c1-17(2)32-11-13-33(14-12-32)19-9-10-20(21(15-19)35-3)30-27-29-16-22-24(31-27)23(25(36-22)26(28)34)18-7-5-4-6-8-18/h4-10,15-17H,11-14H2,1-3H3,(H2,28,34)(H,29,30,31) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175260
(US9115140, I-202)Show SMILES COc1ccc(F)cc1-c1c(CO)sc2cnc(Nc3ccc(cc3OC(C)C)N3CCN(C)CC3)nc12 |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-4.23,-6.12,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-2.71,-1.3,;-3.48,.03,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;9.2,-.53,;7.87,.24,;6.53,-.53,;5.2,.24,;5.2,1.78,;3.86,2.55,;6.53,2.55,;10.53,.24,;10.53,1.78,;11.87,2.55,;13.2,1.78,;14.53,2.55,;13.2,.24,;11.87,-.53,;2.53,-2.84,;1.2,-2.07,)| Show InChI InChI=1S/C28H32FN5O3S/c1-17(2)37-23-14-19(34-11-9-33(3)10-12-34)6-7-21(23)31-28-30-15-24-27(32-28)26(25(16-35)38-24)20-13-18(29)5-8-22(20)36-4/h5-8,13-15,17,35H,9-12,16H2,1-4H3,(H,30,31,32) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175256
(US9115140, I-164)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3ccc(NC4CCOCC4)cc3OC(C)C)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;9.2,-.53,;10.53,.24,;11.87,-.53,;11.87,-2.07,;13.2,-2.84,;14.53,-2.07,;14.53,-.53,;13.2,.24,;7.87,.24,;6.53,-.53,;5.2,.24,;5.2,1.78,;3.86,2.55,;6.53,2.55,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C28H31N5O4S/c1-16(2)37-22-14-18(31-17-10-12-36-13-11-17)8-9-20(22)32-28-30-15-23-25(33-28)24(26(38-23)27(29)34)19-6-4-5-7-21(19)35-3/h4-9,14-17,31H,10-13H2,1-3H3,(H2,29,34)(H,30,32,33) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175252
(US9115140, I-127)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3ccc(cc3OC(C)C)-c3cnn(C)c3)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;9.2,-.53,;7.87,.24,;6.53,-.53,;5.2,.24,;5.2,1.78,;3.86,2.55,;6.53,2.55,;10.53,.24,;11.94,-.39,;12.97,.76,;12.2,2.09,;12.83,3.5,;10.69,1.77,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C27H26N6O3S/c1-15(2)36-21-11-16(17-12-30-33(3)14-17)9-10-19(21)31-27-29-13-22-24(32-27)23(25(37-22)26(28)34)18-7-5-6-8-20(18)35-4/h5-15H,1-4H3,(H2,28,34)(H,29,31,32) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175258
(US9115140, I-176)Show SMILES COc1ncccc1-c1c(sc2cnc(Nc3cccc(N4CCN(C)CC4)c3OC(C)C)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;5.2,-4.38,;3.86,-5.15,;3.86,-6.69,;5.2,-7.46,;6.53,-6.69,;7.87,-7.46,;9.2,-6.69,;10.53,-7.46,;10.53,-9,;11.87,-9.77,;9.2,-9.77,;7.87,-9,;6.53,-5.15,;7.87,-4.38,;7.87,-2.84,;6.53,-2.07,;9.2,-2.07,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C27H31N7O3S/c1-16(2)37-23-18(8-5-9-19(23)34-13-11-33(3)12-14-34)31-27-30-15-20-22(32-27)21(24(38-20)25(28)35)17-7-6-10-29-26(17)36-4/h5-10,15-16H,11-14H2,1-4H3,(H2,28,35)(H,30,31,32) | PDB
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| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175252
(US9115140, I-127)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3ccc(cc3OC(C)C)-c3cnn(C)c3)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;9.2,-.53,;7.87,.24,;6.53,-.53,;5.2,.24,;5.2,1.78,;3.86,2.55,;6.53,2.55,;10.53,.24,;11.94,-.39,;12.97,.76,;12.2,2.09,;12.83,3.5,;10.69,1.77,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C27H26N6O3S/c1-15(2)36-21-11-16(17-12-30-33(3)14-17)9-10-19(21)31-27-29-13-22-24(32-27)23(25(37-22)26(28)34)18-7-5-6-8-20(18)35-4/h5-15H,1-4H3,(H2,28,34)(H,29,31,32) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175256
(US9115140, I-164)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3ccc(NC4CCOCC4)cc3OC(C)C)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;6.53,-2.07,;7.87,-2.84,;9.2,-2.07,;9.2,-.53,;10.53,.24,;11.87,-.53,;11.87,-2.07,;13.2,-2.84,;14.53,-2.07,;14.53,-.53,;13.2,.24,;7.87,.24,;6.53,-.53,;5.2,.24,;5.2,1.78,;3.86,2.55,;6.53,2.55,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C28H31N5O4S/c1-16(2)37-22-14-18(31-17-10-12-36-13-11-17)8-9-20(22)32-28-30-15-23-25(33-28)24(26(38-23)27(29)34)19-6-4-5-7-21(19)35-3/h4-9,14-17,31H,10-13H2,1-3H3,(H2,29,34)(H,30,32,33) | PDB
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| n/a | n/a | 57 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175254
(US9115140, I-132)Show SMILES COc1ncccc1-c1c(sc2cnc(Nc3cc(C)c(cc3OC(C)C)-n3ccnc3C)nc12)C(N)=O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;5.2,-4.38,;3.86,-5.15,;3.86,-6.69,;2.53,-7.46,;5.2,-7.46,;6.53,-6.69,;6.53,-5.15,;7.87,-4.38,;7.87,-2.84,;6.53,-2.07,;9.2,-2.07,;5.2,-9,;3.95,-9.91,;4.43,-11.37,;5.97,-11.37,;6.44,-9.91,;7.91,-9.43,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-3.48,.03,)| Show InChI InChI=1S/C27H27N7O3S/c1-14(2)37-20-12-19(34-10-9-29-16(34)4)15(3)11-18(20)32-27-31-13-21-23(33-27)22(24(38-21)25(28)35)17-7-6-8-30-26(17)36-5/h6-14H,1-5H3,(H2,28,35)(H,31,32,33) | PDB
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| n/a | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175261
(US9115140, I-210)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3ccc(cc3OC)N3CCN(C)CC3)nc12)C(C)(C)O |(2.82,-5.98,;1.79,-4.84,;.29,-5.16,;-.19,-6.62,;-1.7,-6.94,;-2.73,-5.8,;-2.25,-4.33,;-.74,-4.01,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;3.86,-2.07,;5.2,-2.84,;5.2,-4.38,;3.86,-5.15,;3.86,-6.69,;5.2,-7.46,;6.53,-6.69,;6.53,-5.15,;7.87,-4.38,;9.2,-5.15,;5.2,-9,;6.53,-9.77,;6.53,-11.31,;5.2,-12.08,;5.2,-13.62,;3.86,-11.31,;3.86,-9.77,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-4.25,-1.3,;-2.71,.24,;-2.71,-2.84,)| Show InChI InChI=1S/C28H33N5O3S/c1-28(2,34)26-24(19-8-6-7-9-21(19)35-4)25-23(37-26)17-29-27(31-25)30-20-11-10-18(16-22(20)36-5)33-14-12-32(3)13-15-33/h6-11,16-17,34H,12-15H2,1-5H3,(H,29,30,31) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM175259
(US9115140, I-180)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3cc4CCCC(=O)N(C)c4cc3OC(C)C)nc12)C(N)=O |(3.49,-4.12,;3.01,-5.58,;4.04,-6.72,;5.55,-6.4,;6.58,-7.55,;6.11,-9.01,;4.6,-9.33,;3.57,-8.19,;2.06,-8.51,;1.44,-9.92,;-.1,-9.76,;-.42,-8.25,;-1.75,-7.48,;-1.75,-5.94,;-.42,-5.17,;-.42,-3.63,;.92,-2.86,;2.25,-3.63,;3.59,-2.86,;4.79,-3.82,;6.29,-3.48,;6.96,-2.09,;6.29,-.7,;7.25,.5,;4.79,-.36,;4.45,1.14,;3.59,-1.32,;2.25,-.55,;.92,-1.32,;-.42,-.55,;-1.75,-1.32,;-1.75,-2.86,;-3.08,-.55,;.92,-5.94,;.92,-7.48,;2.21,-11.25,;3.75,-11.25,;1.44,-12.58,)| Show InChI InChI=1S/C28H29N5O4S/c1-15(2)37-21-13-19-16(8-7-11-23(34)33(19)3)12-18(21)31-28-30-14-22-25(32-28)24(26(38-22)27(29)35)17-9-5-6-10-20(17)36-4/h5-6,9-10,12-15H,7-8,11H2,1-4H3,(H2,29,35)(H,30,31,32) | PDB
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SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor [L1196M]
(Homo sapiens (Human)) | BDBM175259
(US9115140, I-180)Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3cc4CCCC(=O)N(C)c4cc3OC(C)C)nc12)C(N)=O |(3.49,-4.12,;3.01,-5.58,;4.04,-6.72,;5.55,-6.4,;6.58,-7.55,;6.11,-9.01,;4.6,-9.33,;3.57,-8.19,;2.06,-8.51,;1.44,-9.92,;-.1,-9.76,;-.42,-8.25,;-1.75,-7.48,;-1.75,-5.94,;-.42,-5.17,;-.42,-3.63,;.92,-2.86,;2.25,-3.63,;3.59,-2.86,;4.79,-3.82,;6.29,-3.48,;6.96,-2.09,;6.29,-.7,;7.25,.5,;4.79,-.36,;4.45,1.14,;3.59,-1.32,;2.25,-.55,;.92,-1.32,;-.42,-.55,;-1.75,-1.32,;-1.75,-2.86,;-3.08,-.55,;.92,-5.94,;.92,-7.48,;2.21,-11.25,;3.75,-11.25,;1.44,-12.58,)| Show InChI InChI=1S/C28H29N5O4S/c1-15(2)37-21-13-19-16(8-7-11-23(34)33(19)3)12-18(21)31-28-30-14-22-25(32-28)24(26(38-22)27(29)35)17-9-5-6-10-20(17)36-4/h5-6,9-10,12-15H,7-8,11H2,1-4H3,(H2,29,35)(H,30,31,32) | PDB
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| PC cid
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| n/a | n/a | 424 | n/a | n/a | n/a | n/a | n/a | n/a |
SANOFI
US Patent
| Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.... |
US Patent US9115140 (2015)
BindingDB Entry DOI: 10.7270/Q2HX1BFX |
More data for this
Ligand-Target Pair | |
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