Found 44 hits Enz. Inhib. hit(s) with all data for entry = 50007051 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 |
|---|
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505750
(CHEMBL4539647)Show SMILES CC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(cc12)C#N |r,wU:12.16,wD:9.9,(39.73,-20.55,;38.4,-19.77,;38.42,-18.23,;37.07,-20.53,;37.05,-22.07,;35.71,-22.83,;34.39,-22.05,;34.39,-20.5,;35.73,-19.74,;33.04,-22.8,;31.71,-22.03,;30.36,-22.79,;30.37,-24.33,;31.7,-25.11,;33.03,-24.34,;29.03,-25.1,;29.02,-26.64,;30.36,-27.42,;30.36,-28.96,;31.69,-29.73,;33.02,-28.96,;33.18,-27.43,;34.68,-27.11,;35.45,-28.45,;36.98,-28.44,;34.42,-29.59,;29.02,-29.73,;27.69,-28.96,;26.37,-29.74,;25.03,-28.99,;25.01,-27.44,;26.34,-26.66,;27.68,-27.42,;23.67,-26.7,;22.33,-25.94,)| Show InChI InChI=1S/C25H31N9O/c1-17(35)33-9-11-34(12-10-33)21-6-4-19(5-7-21)28-24-22-13-18(14-26)3-8-23(22)30-25(31-24)29-20-15-27-32(2)16-20/h3,8,13,15-16,19,21H,4-7,9-12H2,1-2H3,(H2,28,29,30,31)/t19-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505749
(CHEMBL4439748)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(59.5,-20.65,;59.52,-19.11,;58.19,-18.33,;58.21,-16.8,;56.86,-19.09,;56.84,-20.63,;55.5,-21.39,;54.18,-20.61,;54.18,-19.07,;55.52,-18.3,;52.83,-21.36,;51.5,-20.59,;50.15,-21.35,;50.16,-22.89,;51.49,-23.67,;52.82,-22.9,;48.82,-23.66,;48.82,-25.2,;50.15,-25.98,;50.15,-27.52,;51.48,-28.29,;52.81,-27.52,;52.97,-25.99,;54.47,-25.67,;55.24,-27,;56.77,-27,;54.21,-28.15,;48.82,-28.29,;47.49,-27.52,;46.16,-28.3,;44.82,-27.55,;44.8,-26,;46.13,-25.22,;47.47,-25.98,;43.46,-25.26,;42.13,-24.5,)| Show InChI InChI=1S/C25H31N9O2/c1-32-16-19(15-27-32)29-24-30-22-8-3-17(14-26)13-21(22)23(31-24)28-18-4-6-20(7-5-18)33-9-11-34(12-10-33)25(35)36-2/h3,8,13,15-16,18,20H,4-7,9-12H2,1-2H3,(H2,28,29,30,31)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505745
(CHEMBL4452521)Show SMILES Cn1cc(Nc2nc(N[C@H]3CC[C@@H](CC3)N3CCOCC3)c3cc(ccc3n2)C#N)cn1 |r,wU:9.8,wD:12.15,(18.84,-28.34,;17.31,-28.34,;16.28,-29.49,;14.88,-28.86,;13.55,-29.63,;12.22,-28.86,;12.22,-27.32,;10.89,-26.54,;10.89,-25,;12.23,-24.23,;12.22,-22.69,;13.57,-21.93,;14.91,-22.7,;14.9,-24.25,;13.56,-25.01,;16.25,-21.95,;17.58,-22.73,;18.91,-21.97,;18.93,-20.43,;17.6,-19.64,;16.25,-20.41,;9.55,-27.32,;8.21,-26.56,;6.88,-27.34,;6.9,-28.89,;8.24,-29.64,;9.56,-28.86,;10.89,-29.63,;5.54,-26.6,;4.2,-25.84,;15.04,-27.33,;16.54,-27.01,)| Show InChI InChI=1S/C23H28N8O/c1-30-15-18(14-25-30)27-23-28-21-7-2-16(13-24)12-20(21)22(29-23)26-17-3-5-19(6-4-17)31-8-10-32-11-9-31/h2,7,12,14-15,17,19H,3-6,8-11H2,1H3,(H2,26,27,28,29)/t17-,19- | PDB
MMDB
Reactome pathway
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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505743
(CHEMBL4582624)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12 |r,wU:13.17,wD:10.10,(21.97,-21.58,;21.98,-20.04,;20.66,-19.26,;20.68,-17.72,;19.32,-20.02,;19.31,-21.56,;17.97,-22.32,;16.64,-21.54,;16.65,-19.99,;17.99,-19.23,;15.3,-22.29,;13.96,-21.52,;12.62,-22.28,;12.62,-23.82,;13.95,-24.6,;15.29,-23.83,;11.28,-24.59,;11.28,-26.13,;12.62,-26.91,;12.62,-28.45,;13.95,-29.22,;15.28,-28.46,;15.43,-26.92,;16.94,-26.61,;17.7,-27.94,;19.24,-27.93,;16.67,-29.08,;11.28,-29.22,;9.95,-28.45,;8.63,-29.24,;7.29,-28.48,;7.27,-26.93,;5.93,-26.19,;5.91,-24.65,;5.88,-23.11,;8.6,-26.15,;9.94,-26.91,)| Show InChI InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505747
(CHEMBL4556866)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(nc12)C#N |r,wU:13.17,wD:10.10,(50.96,-6.48,;50.97,-4.94,;49.65,-4.16,;49.66,-2.62,;48.31,-4.91,;48.29,-6.46,;46.96,-7.21,;45.63,-6.44,;45.63,-4.89,;46.98,-4.13,;44.29,-7.19,;42.95,-6.41,;41.6,-7.18,;41.61,-8.71,;42.94,-9.5,;44.28,-8.73,;40.27,-9.49,;40.27,-11.03,;41.6,-11.81,;41.6,-13.35,;42.93,-14.12,;44.26,-13.35,;44.42,-11.82,;45.92,-11.5,;46.69,-12.83,;48.22,-12.83,;45.66,-13.97,;40.27,-14.12,;38.94,-13.35,;37.62,-14.13,;36.28,-13.38,;36.26,-11.83,;37.59,-11.05,;38.93,-11.81,;34.92,-11.08,;33.58,-10.35,)| Show InChI InChI=1S/C24H30N10O2/c1-32-15-18(14-26-32)29-23-30-20-8-5-17(13-25)27-21(20)22(31-23)28-16-3-6-19(7-4-16)33-9-11-34(12-10-33)24(35)36-2/h5,8,14-16,19H,3-4,6-7,9-12H2,1-2H3,(H2,28,29,30,31)/t16-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505751
(CHEMBL4548760)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(nc12)C(C)C#N |r,wU:13.17,wD:10.10,(44.3,-21.75,;44.32,-20.21,;42.99,-19.43,;43.01,-17.89,;41.66,-20.18,;41.64,-21.73,;40.3,-22.48,;38.98,-21.7,;38.98,-20.16,;40.32,-19.4,;37.63,-22.46,;36.3,-21.68,;34.95,-22.45,;34.95,-23.98,;36.29,-24.77,;37.62,-24,;33.62,-24.76,;33.61,-26.3,;34.95,-27.08,;34.95,-28.62,;36.28,-29.39,;37.61,-28.62,;37.77,-27.09,;39.27,-26.77,;40.04,-28.1,;41.57,-28.1,;39.01,-29.25,;33.61,-29.39,;32.28,-28.62,;30.96,-29.41,;29.62,-28.65,;29.6,-27.1,;30.93,-26.32,;32.27,-27.08,;28.26,-26.36,;28.24,-24.82,;26.94,-27.14,;25.63,-27.93,)| Show InChI InChI=1S/C26H34N10O2/c1-17(14-27)21-8-9-22-23(31-21)24(33-25(32-22)30-19-15-28-34(2)16-19)29-18-4-6-20(7-5-18)35-10-12-36(13-11-35)26(37)38-3/h8-9,15-18,20H,4-7,10-13H2,1-3H3,(H2,29,30,32,33)/t17?,18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505752
(CHEMBL4521212)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(C)nc12 |r,wU:13.17,wD:10.10,(69.97,-6.35,;69.98,-4.81,;68.66,-4.03,;68.68,-2.49,;67.32,-4.78,;67.31,-6.33,;65.97,-7.08,;64.64,-6.3,;64.65,-4.76,;65.99,-4,;63.3,-7.06,;61.96,-6.28,;60.62,-7.05,;60.62,-8.58,;61.96,-9.37,;63.29,-8.6,;59.29,-9.36,;59.28,-10.9,;60.62,-11.68,;60.62,-13.22,;61.95,-13.99,;63.28,-13.22,;63.43,-11.69,;64.94,-11.37,;65.7,-12.7,;67.24,-12.7,;64.68,-13.84,;59.28,-13.99,;57.95,-13.22,;56.63,-14,;55.29,-13.25,;55.27,-11.7,;53.93,-10.95,;56.6,-10.92,;57.94,-11.68,)| Show InChI InChI=1S/C24H33N9O2/c1-16-4-9-20-21(26-16)22(30-23(29-20)28-18-14-25-31(2)15-18)27-17-5-7-19(8-6-17)32-10-12-33(13-11-32)24(34)35-3/h4,9,14-15,17,19H,5-8,10-13H2,1-3H3,(H2,27,28,29,30)/t17-,19- | PDB
MMDB
Reactome pathway
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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505744
(CHEMBL4581832)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(nc12)C1(CC1)C#N |r,wU:13.17,wD:10.10,(22.38,-34.98,;22.4,-33.45,;21.08,-32.67,;21.09,-31.14,;19.74,-33.42,;19.73,-34.96,;18.39,-35.71,;17.07,-34.94,;17.07,-33.4,;18.41,-32.64,;15.73,-35.69,;14.39,-34.92,;13.05,-35.68,;13.06,-37.21,;14.39,-38,;15.72,-37.23,;11.72,-37.98,;11.72,-39.52,;13.05,-40.3,;13.05,-41.84,;14.38,-42.61,;15.7,-41.84,;15.86,-40.31,;17.36,-39.99,;18.12,-41.32,;19.65,-41.32,;17.1,-42.46,;11.72,-42.6,;10.39,-41.84,;9.07,-42.62,;7.73,-41.87,;7.71,-40.32,;9.04,-39.54,;10.38,-40.3,;6.37,-39.57,;5.6,-38.24,;7.14,-38.23,;5.06,-40.36,;3.75,-41.15,)| Show InChI InChI=1S/C27H34N10O2/c1-35-16-19(15-29-35)31-25-32-21-7-8-22(27(17-28)9-10-27)33-23(21)24(34-25)30-18-3-5-20(6-4-18)36-11-13-37(14-12-36)26(38)39-2/h7-8,15-16,18,20H,3-6,9-14H2,1-2H3,(H2,30,31,32,34)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 1
(Homo sapiens (Human)) | BDBM50505743
(CHEMBL4582624)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12 |r,wU:13.17,wD:10.10,(21.97,-21.58,;21.98,-20.04,;20.66,-19.26,;20.68,-17.72,;19.32,-20.02,;19.31,-21.56,;17.97,-22.32,;16.64,-21.54,;16.65,-19.99,;17.99,-19.23,;15.3,-22.29,;13.96,-21.52,;12.62,-22.28,;12.62,-23.82,;13.95,-24.6,;15.29,-23.83,;11.28,-24.59,;11.28,-26.13,;12.62,-26.91,;12.62,-28.45,;13.95,-29.22,;15.28,-28.46,;15.43,-26.92,;16.94,-26.61,;17.7,-27.94,;19.24,-27.93,;16.67,-29.08,;11.28,-29.22,;9.95,-28.45,;8.63,-29.24,;7.29,-28.48,;7.27,-26.93,;5.93,-26.19,;5.91,-24.65,;5.88,-23.11,;8.6,-26.15,;9.94,-26.91,)| Show InChI InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20- | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK1 (unknown origin) |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505749
(CHEMBL4439748)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(59.5,-20.65,;59.52,-19.11,;58.19,-18.33,;58.21,-16.8,;56.86,-19.09,;56.84,-20.63,;55.5,-21.39,;54.18,-20.61,;54.18,-19.07,;55.52,-18.3,;52.83,-21.36,;51.5,-20.59,;50.15,-21.35,;50.16,-22.89,;51.49,-23.67,;52.82,-22.9,;48.82,-23.66,;48.82,-25.2,;50.15,-25.98,;50.15,-27.52,;51.48,-28.29,;52.81,-27.52,;52.97,-25.99,;54.47,-25.67,;55.24,-27,;56.77,-27,;54.21,-28.15,;48.82,-28.29,;47.49,-27.52,;46.16,-28.3,;44.82,-27.55,;44.8,-26,;46.13,-25.22,;47.47,-25.98,;43.46,-25.26,;42.13,-24.5,)| Show InChI InChI=1S/C25H31N9O2/c1-32-16-19(15-27-32)29-24-30-22-8-3-17(14-26)13-21(22)23(31-24)28-18-4-6-20(7-5-18)33-9-11-34(12-10-33)25(35)36-2/h3,8,13,15-16,18,20H,4-7,9-12H2,1-2H3,(H2,28,29,30,31)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505741
(CHEMBL4455718)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(55.44,-8.62,;55.46,-7.09,;54.13,-6.3,;54.15,-4.76,;52.79,-7.06,;52.77,-8.6,;51.44,-9.36,;50.12,-8.58,;50.12,-7.04,;51.46,-6.28,;48.78,-9.33,;47.44,-8.56,;46.1,-9.32,;46.11,-10.85,;47.43,-11.64,;48.77,-10.87,;44.77,-11.63,;44.77,-13.17,;46.1,-13.94,;46.1,-15.48,;44.77,-16.25,;43.44,-15.48,;42.12,-16.26,;40.78,-15.51,;40.76,-13.96,;42.09,-13.18,;43.43,-13.94,;39.43,-13.22,;38.09,-12.47,)| Show InChI InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505742
(CHEMBL4471452)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(C)cc12 |r,wU:13.17,wD:10.10,(21.07,-6.37,;21.08,-4.84,;19.76,-4.06,;19.78,-2.53,;18.43,-4.81,;18.41,-6.35,;17.08,-7.11,;15.75,-6.33,;15.76,-4.79,;17.1,-4.03,;14.41,-7.08,;13.08,-6.31,;11.74,-7.07,;11.74,-8.6,;13.07,-9.39,;14.4,-8.62,;10.41,-9.37,;10.4,-10.92,;11.73,-11.69,;11.73,-13.23,;10.4,-14,;9.08,-13.23,;7.76,-14.01,;6.42,-13.26,;6.4,-11.71,;5.06,-10.97,;7.73,-10.93,;9.06,-11.69,)| Show InChI InChI=1S/C21H29N5O2/c1-15-3-8-19-18(13-15)20(23-14-22-19)24-16-4-6-17(7-5-16)25-9-11-26(12-10-25)21(27)28-2/h3,8,13-14,16-17H,4-7,9-12H2,1-2H3,(H,22,23,24)/t16-,17- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 1
(Homo sapiens (Human)) | BDBM50505741
(CHEMBL4455718)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(55.44,-8.62,;55.46,-7.09,;54.13,-6.3,;54.15,-4.76,;52.79,-7.06,;52.77,-8.6,;51.44,-9.36,;50.12,-8.58,;50.12,-7.04,;51.46,-6.28,;48.78,-9.33,;47.44,-8.56,;46.1,-9.32,;46.11,-10.85,;47.43,-11.64,;48.77,-10.87,;44.77,-11.63,;44.77,-13.17,;46.1,-13.94,;46.1,-15.48,;44.77,-16.25,;43.44,-15.48,;42.12,-16.26,;40.78,-15.51,;40.76,-13.96,;42.09,-13.18,;43.43,-13.94,;39.43,-13.22,;38.09,-12.47,)| Show InChI InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17- | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK1 (unknown origin) |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505743
(CHEMBL4582624)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12 |r,wU:13.17,wD:10.10,(21.97,-21.58,;21.98,-20.04,;20.66,-19.26,;20.68,-17.72,;19.32,-20.02,;19.31,-21.56,;17.97,-22.32,;16.64,-21.54,;16.65,-19.99,;17.99,-19.23,;15.3,-22.29,;13.96,-21.52,;12.62,-22.28,;12.62,-23.82,;13.95,-24.6,;15.29,-23.83,;11.28,-24.59,;11.28,-26.13,;12.62,-26.91,;12.62,-28.45,;13.95,-29.22,;15.28,-28.46,;15.43,-26.92,;16.94,-26.61,;17.7,-27.94,;19.24,-27.93,;16.67,-29.08,;11.28,-29.22,;9.95,-28.45,;8.63,-29.24,;7.29,-28.48,;7.27,-26.93,;5.93,-26.19,;5.91,-24.65,;5.88,-23.11,;8.6,-26.15,;9.94,-26.91,)| Show InChI InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 46 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50242697
(CHEMBL4070214 | US9932350, 2-7)Show SMILES N#Cc1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCOCC3)c2c1 |r,wU:11.10,wD:14.17,(43.91,-7.07,;45.25,-7.84,;46.58,-8.61,;46.58,-10.16,;47.91,-10.93,;49.24,-10.15,;50.58,-10.92,;51.91,-10.14,;51.9,-8.59,;50.57,-7.83,;50.56,-6.29,;51.89,-5.52,;51.87,-3.99,;53.21,-3.21,;54.55,-3.98,;54.55,-5.52,;53.22,-6.29,;55.88,-3.21,;57.21,-3.98,;58.54,-3.21,;58.54,-1.67,;57.21,-.9,;55.87,-1.67,;49.24,-8.61,;47.91,-7.84,)| Show InChI InChI=1S/C19H23N5O/c20-12-14-1-6-18-17(11-14)19(22-13-21-18)23-15-2-4-16(5-3-15)24-7-9-25-10-8-24/h1,6,11,13,15-16H,2-5,7-10H2,(H,21,22,23)/t15-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 46 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505747
(CHEMBL4556866)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(nc12)C#N |r,wU:13.17,wD:10.10,(50.96,-6.48,;50.97,-4.94,;49.65,-4.16,;49.66,-2.62,;48.31,-4.91,;48.29,-6.46,;46.96,-7.21,;45.63,-6.44,;45.63,-4.89,;46.98,-4.13,;44.29,-7.19,;42.95,-6.41,;41.6,-7.18,;41.61,-8.71,;42.94,-9.5,;44.28,-8.73,;40.27,-9.49,;40.27,-11.03,;41.6,-11.81,;41.6,-13.35,;42.93,-14.12,;44.26,-13.35,;44.42,-11.82,;45.92,-11.5,;46.69,-12.83,;48.22,-12.83,;45.66,-13.97,;40.27,-14.12,;38.94,-13.35,;37.62,-14.13,;36.28,-13.38,;36.26,-11.83,;37.59,-11.05,;38.93,-11.81,;34.92,-11.08,;33.58,-10.35,)| Show InChI InChI=1S/C24H30N10O2/c1-32-15-18(14-26-32)29-23-30-20-8-5-17(13-25)27-21(20)22(31-23)28-16-3-6-19(7-4-16)33-9-11-34(12-10-33)24(35)36-2/h5,8,14-16,19H,3-4,6-7,9-12H2,1-2H3,(H2,28,29,30,31)/t16-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505745
(CHEMBL4452521)Show SMILES Cn1cc(Nc2nc(N[C@H]3CC[C@@H](CC3)N3CCOCC3)c3cc(ccc3n2)C#N)cn1 |r,wU:9.8,wD:12.15,(18.84,-28.34,;17.31,-28.34,;16.28,-29.49,;14.88,-28.86,;13.55,-29.63,;12.22,-28.86,;12.22,-27.32,;10.89,-26.54,;10.89,-25,;12.23,-24.23,;12.22,-22.69,;13.57,-21.93,;14.91,-22.7,;14.9,-24.25,;13.56,-25.01,;16.25,-21.95,;17.58,-22.73,;18.91,-21.97,;18.93,-20.43,;17.6,-19.64,;16.25,-20.41,;9.55,-27.32,;8.21,-26.56,;6.88,-27.34,;6.9,-28.89,;8.24,-29.64,;9.56,-28.86,;10.89,-29.63,;5.54,-26.6,;4.2,-25.84,;15.04,-27.33,;16.54,-27.01,)| Show InChI InChI=1S/C23H28N8O/c1-30-15-18(14-25-30)27-23-28-21-7-2-16(13-24)12-20(21)22(29-23)26-17-3-5-19(6-4-17)31-8-10-32-11-9-31/h2,7,12,14-15,17,19H,3-6,8-11H2,1H3,(H2,26,27,28,29)/t17-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505744
(CHEMBL4581832)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(nc12)C1(CC1)C#N |r,wU:13.17,wD:10.10,(22.38,-34.98,;22.4,-33.45,;21.08,-32.67,;21.09,-31.14,;19.74,-33.42,;19.73,-34.96,;18.39,-35.71,;17.07,-34.94,;17.07,-33.4,;18.41,-32.64,;15.73,-35.69,;14.39,-34.92,;13.05,-35.68,;13.06,-37.21,;14.39,-38,;15.72,-37.23,;11.72,-37.98,;11.72,-39.52,;13.05,-40.3,;13.05,-41.84,;14.38,-42.61,;15.7,-41.84,;15.86,-40.31,;17.36,-39.99,;18.12,-41.32,;19.65,-41.32,;17.1,-42.46,;11.72,-42.6,;10.39,-41.84,;9.07,-42.62,;7.73,-41.87,;7.71,-40.32,;9.04,-39.54,;10.38,-40.3,;6.37,-39.57,;5.6,-38.24,;7.14,-38.23,;5.06,-40.36,;3.75,-41.15,)| Show InChI InChI=1S/C27H34N10O2/c1-35-16-19(15-29-35)31-25-32-21-7-8-22(27(17-28)9-10-27)33-23(21)24(34-25)30-18-3-5-20(6-4-18)36-11-13-37(14-12-36)26(38)39-2/h7-8,15-16,18,20H,3-6,9-14H2,1-2H3,(H2,30,31,32,34)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 61 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Cyclin-C
(Homo sapiens (Human)) | BDBM50505741
(CHEMBL4455718)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(55.44,-8.62,;55.46,-7.09,;54.13,-6.3,;54.15,-4.76,;52.79,-7.06,;52.77,-8.6,;51.44,-9.36,;50.12,-8.58,;50.12,-7.04,;51.46,-6.28,;48.78,-9.33,;47.44,-8.56,;46.1,-9.32,;46.11,-10.85,;47.43,-11.64,;48.77,-10.87,;44.77,-11.63,;44.77,-13.17,;46.1,-13.94,;46.1,-15.48,;44.77,-16.25,;43.44,-15.48,;42.12,-16.26,;40.78,-15.51,;40.76,-13.96,;42.09,-13.18,;43.43,-13.94,;39.43,-13.22,;38.09,-12.47,)| Show InChI InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17- | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 68 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CDK8/cyclinC expressed in Baculovirus system |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505746
(CHEMBL4438228)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(nc12)C(C)(C)C#N |r,wU:13.17,wD:10.10,(66.33,-20.59,;66.34,-19.05,;65.02,-18.27,;65.03,-16.73,;63.68,-19.03,;63.66,-20.57,;62.33,-21.33,;61,-20.55,;61,-19,;62.35,-18.24,;59.66,-21.3,;58.32,-20.53,;56.97,-21.29,;56.98,-22.83,;58.31,-23.61,;59.65,-22.85,;55.64,-23.6,;55.64,-25.15,;56.97,-25.92,;56.97,-27.47,;58.3,-28.23,;59.63,-27.47,;59.79,-25.93,;61.29,-25.62,;62.06,-26.95,;63.59,-26.95,;61.03,-28.09,;55.64,-28.23,;54.31,-27.47,;52.98,-28.25,;51.64,-27.5,;51.62,-25.95,;52.95,-25.16,;54.29,-25.92,;50.28,-25.2,;50.26,-23.66,;48.94,-24.42,;48.96,-25.99,;47.65,-26.77,)| Show InChI InChI=1S/C27H36N10O2/c1-27(2,17-28)22-10-9-21-23(33-22)24(34-25(32-21)31-19-15-29-35(3)16-19)30-18-5-7-20(8-6-18)36-11-13-37(14-12-36)26(38)39-4/h9-10,15-16,18,20H,5-8,11-14H2,1-4H3,(H2,30,31,32,34)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 69 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM384630
(4-{[trans-4-(4- acetylpiperazin-1- yl)cyclohexyl]a...)Show SMILES CC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:12.16,wD:9.9,(3.47,-8.67,;4.23,-7.34,;5.78,-7.34,;3.47,-6,;1.93,-6,;1.15,-4.67,;1.93,-3.33,;3.47,-3.33,;4.23,-4.67,;1.15,-2,;1.93,-.67,;1.15,.67,;-.38,.67,;-1.15,-.67,;-.38,-2,;-1.15,2,;-2.69,2,;-3.47,.67,;-5,.67,;-5.78,2,;-5,3.33,;-5.78,4.67,;-5,6,;-3.47,6,;-2.69,4.67,;-3.47,3.33,;-2.69,7.34,;-1.93,8.67,)| Show InChI InChI=1S/C21H26N6O/c1-15(28)26-8-10-27(11-9-26)18-5-3-17(4-6-18)25-21-19-12-16(13-22)2-7-20(19)23-14-24-21/h2,7,12,14,17-18H,3-6,8-11H2,1H3,(H,23,24,25)/t17-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 122 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505751
(CHEMBL4548760)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(nc12)C(C)C#N |r,wU:13.17,wD:10.10,(44.3,-21.75,;44.32,-20.21,;42.99,-19.43,;43.01,-17.89,;41.66,-20.18,;41.64,-21.73,;40.3,-22.48,;38.98,-21.7,;38.98,-20.16,;40.32,-19.4,;37.63,-22.46,;36.3,-21.68,;34.95,-22.45,;34.95,-23.98,;36.29,-24.77,;37.62,-24,;33.62,-24.76,;33.61,-26.3,;34.95,-27.08,;34.95,-28.62,;36.28,-29.39,;37.61,-28.62,;37.77,-27.09,;39.27,-26.77,;40.04,-28.1,;41.57,-28.1,;39.01,-29.25,;33.61,-29.39,;32.28,-28.62,;30.96,-29.41,;29.62,-28.65,;29.6,-27.1,;30.93,-26.32,;32.27,-27.08,;28.26,-26.36,;28.24,-24.82,;26.94,-27.14,;25.63,-27.93,)| Show InChI InChI=1S/C26H34N10O2/c1-17(14-27)21-8-9-22-23(31-21)24(33-25(32-22)30-19-15-28-34(2)16-19)29-18-4-6-20(7-5-18)35-10-12-36(13-11-35)26(37)38-3/h8-9,15-18,20H,4-7,10-13H2,1-3H3,(H2,29,30,32,33)/t17?,18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505752
(CHEMBL4521212)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(C)nc12 |r,wU:13.17,wD:10.10,(69.97,-6.35,;69.98,-4.81,;68.66,-4.03,;68.68,-2.49,;67.32,-4.78,;67.31,-6.33,;65.97,-7.08,;64.64,-6.3,;64.65,-4.76,;65.99,-4,;63.3,-7.06,;61.96,-6.28,;60.62,-7.05,;60.62,-8.58,;61.96,-9.37,;63.29,-8.6,;59.29,-9.36,;59.28,-10.9,;60.62,-11.68,;60.62,-13.22,;61.95,-13.99,;63.28,-13.22,;63.43,-11.69,;64.94,-11.37,;65.7,-12.7,;67.24,-12.7,;64.68,-13.84,;59.28,-13.99,;57.95,-13.22,;56.63,-14,;55.29,-13.25,;55.27,-11.7,;53.93,-10.95,;56.6,-10.92,;57.94,-11.68,)| Show InChI InChI=1S/C24H33N9O2/c1-16-4-9-20-21(26-16)22(30-23(29-20)28-18-14-25-31(2)15-18)27-17-5-7-19(8-6-17)32-10-12-33(13-11-32)24(34)35-3/h4,9,14-15,17,19H,5-8,10-13H2,1-3H3,(H2,27,28,29,30)/t17-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505741
(CHEMBL4455718)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(55.44,-8.62,;55.46,-7.09,;54.13,-6.3,;54.15,-4.76,;52.79,-7.06,;52.77,-8.6,;51.44,-9.36,;50.12,-8.58,;50.12,-7.04,;51.46,-6.28,;48.78,-9.33,;47.44,-8.56,;46.1,-9.32,;46.11,-10.85,;47.43,-11.64,;48.77,-10.87,;44.77,-11.63,;44.77,-13.17,;46.1,-13.94,;46.1,-15.48,;44.77,-16.25,;43.44,-15.48,;42.12,-16.26,;40.78,-15.51,;40.76,-13.96,;42.09,-13.18,;43.43,-13.94,;39.43,-13.22,;38.09,-12.47,)| Show InChI InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505742
(CHEMBL4471452)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(C)cc12 |r,wU:13.17,wD:10.10,(21.07,-6.37,;21.08,-4.84,;19.76,-4.06,;19.78,-2.53,;18.43,-4.81,;18.41,-6.35,;17.08,-7.11,;15.75,-6.33,;15.76,-4.79,;17.1,-4.03,;14.41,-7.08,;13.08,-6.31,;11.74,-7.07,;11.74,-8.6,;13.07,-9.39,;14.4,-8.62,;10.41,-9.37,;10.4,-10.92,;11.73,-11.69,;11.73,-13.23,;10.4,-14,;9.08,-13.23,;7.76,-14.01,;6.42,-13.26,;6.4,-11.71,;5.06,-10.97,;7.73,-10.93,;9.06,-11.69,)| Show InChI InChI=1S/C21H29N5O2/c1-15-3-8-19-18(13-15)20(23-14-22-19)24-16-4-6-17(7-5-16)25-9-11-26(12-10-25)21(27)28-2/h3,8,13-14,16-17H,4-7,9-12H2,1-2H3,(H,22,23,24)/t16-,17- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50242697
(CHEMBL4070214 | US9932350, 2-7)Show SMILES N#Cc1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCOCC3)c2c1 |r,wU:11.10,wD:14.17,(43.91,-7.07,;45.25,-7.84,;46.58,-8.61,;46.58,-10.16,;47.91,-10.93,;49.24,-10.15,;50.58,-10.92,;51.91,-10.14,;51.9,-8.59,;50.57,-7.83,;50.56,-6.29,;51.89,-5.52,;51.87,-3.99,;53.21,-3.21,;54.55,-3.98,;54.55,-5.52,;53.22,-6.29,;55.88,-3.21,;57.21,-3.98,;58.54,-3.21,;58.54,-1.67,;57.21,-.9,;55.87,-1.67,;49.24,-8.61,;47.91,-7.84,)| Show InChI InChI=1S/C19H23N5O/c20-12-14-1-6-18-17(11-14)19(22-13-21-18)23-15-2-4-16(5-3-15)24-7-9-25-10-8-24/h1,6,11,13,15-16H,2-5,7-10H2,(H,21,22,23)/t15-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505748
(CHEMBL4583622)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(C)nc12 |r,wU:13.17,wD:10.10,(34.25,-6.67,;34.27,-5.14,;32.95,-4.36,;32.96,-2.83,;31.61,-5.11,;31.6,-6.65,;30.26,-7.41,;28.94,-6.63,;28.95,-5.09,;30.28,-4.33,;27.6,-7.38,;26.27,-6.61,;24.93,-7.37,;24.93,-8.9,;26.26,-9.69,;27.59,-8.92,;23.6,-9.67,;23.59,-11.21,;24.92,-11.99,;24.92,-13.53,;23.59,-14.29,;22.27,-13.53,;20.95,-14.31,;19.61,-13.56,;19.59,-12.01,;18.25,-11.25,;20.92,-11.23,;22.26,-11.99,)| Show InChI InChI=1S/C20H28N6O2/c1-14-3-8-17-18(23-14)19(22-13-21-17)24-15-4-6-16(7-5-15)25-9-11-26(12-10-25)20(27)28-2/h3,8,13,15-16H,4-7,9-12H2,1-2H3,(H,21,22,24)/t15-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 279 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase CLK2
(Homo sapiens (Human)) | BDBM50505741
(CHEMBL4455718)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(55.44,-8.62,;55.46,-7.09,;54.13,-6.3,;54.15,-4.76,;52.79,-7.06,;52.77,-8.6,;51.44,-9.36,;50.12,-8.58,;50.12,-7.04,;51.46,-6.28,;48.78,-9.33,;47.44,-8.56,;46.1,-9.32,;46.11,-10.85,;47.43,-11.64,;48.77,-10.87,;44.77,-11.63,;44.77,-13.17,;46.1,-13.94,;46.1,-15.48,;44.77,-16.25,;43.44,-15.48,;42.12,-16.26,;40.78,-15.51,;40.76,-13.96,;42.09,-13.18,;43.43,-13.94,;39.43,-13.22,;38.09,-12.47,)| Show InChI InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17- | PDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 360 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CLK2 expressed in Baculovirus system |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 9
(Homo sapiens (Human)) | BDBM50505741
(CHEMBL4455718)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(55.44,-8.62,;55.46,-7.09,;54.13,-6.3,;54.15,-4.76,;52.79,-7.06,;52.77,-8.6,;51.44,-9.36,;50.12,-8.58,;50.12,-7.04,;51.46,-6.28,;48.78,-9.33,;47.44,-8.56,;46.1,-9.32,;46.11,-10.85,;47.43,-11.64,;48.77,-10.87,;44.77,-11.63,;44.77,-13.17,;46.1,-13.94,;46.1,-15.48,;44.77,-16.25,;43.44,-15.48,;42.12,-16.26,;40.78,-15.51,;40.76,-13.96,;42.09,-13.18,;43.43,-13.94,;39.43,-13.22,;38.09,-12.47,)| Show InChI InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 370 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CDK9 (unknown origin) |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505750
(CHEMBL4539647)Show SMILES CC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(cc12)C#N |r,wU:12.16,wD:9.9,(39.73,-20.55,;38.4,-19.77,;38.42,-18.23,;37.07,-20.53,;37.05,-22.07,;35.71,-22.83,;34.39,-22.05,;34.39,-20.5,;35.73,-19.74,;33.04,-22.8,;31.71,-22.03,;30.36,-22.79,;30.37,-24.33,;31.7,-25.11,;33.03,-24.34,;29.03,-25.1,;29.02,-26.64,;30.36,-27.42,;30.36,-28.96,;31.69,-29.73,;33.02,-28.96,;33.18,-27.43,;34.68,-27.11,;35.45,-28.45,;36.98,-28.44,;34.42,-29.59,;29.02,-29.73,;27.69,-28.96,;26.37,-29.74,;25.03,-28.99,;25.01,-27.44,;26.34,-26.66,;27.68,-27.42,;23.67,-26.7,;22.33,-25.94,)| Show InChI InChI=1S/C25H31N9O/c1-17(35)33-9-11-34(12-10-33)21-6-4-19(5-7-21)28-24-22-13-18(14-26)3-8-23(22)30-25(31-24)29-20-15-27-32(2)16-20/h3,8,13,15-16,19,21H,4-7,9-12H2,1-2H3,(H2,28,29,30,31)/t19-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM384630
(4-{[trans-4-(4- acetylpiperazin-1- yl)cyclohexyl]a...)Show SMILES CC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:12.16,wD:9.9,(3.47,-8.67,;4.23,-7.34,;5.78,-7.34,;3.47,-6,;1.93,-6,;1.15,-4.67,;1.93,-3.33,;3.47,-3.33,;4.23,-4.67,;1.15,-2,;1.93,-.67,;1.15,.67,;-.38,.67,;-1.15,-.67,;-.38,-2,;-1.15,2,;-2.69,2,;-3.47,.67,;-5,.67,;-5.78,2,;-5,3.33,;-5.78,4.67,;-5,6,;-3.47,6,;-2.69,4.67,;-3.47,3.33,;-2.69,7.34,;-1.93,8.67,)| Show InChI InChI=1S/C21H26N6O/c1-15(28)26-8-10-27(11-9-26)18-5-3-17(4-6-18)25-21-19-12-16(13-22)2-7-20(19)23-14-24-21/h2,7,12,14,17-18H,3-6,8-11H2,1H3,(H,23,24,25)/t17-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 420 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase CLK4
(Homo sapiens (Human)) | BDBM50505741
(CHEMBL4455718)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(55.44,-8.62,;55.46,-7.09,;54.13,-6.3,;54.15,-4.76,;52.79,-7.06,;52.77,-8.6,;51.44,-9.36,;50.12,-8.58,;50.12,-7.04,;51.46,-6.28,;48.78,-9.33,;47.44,-8.56,;46.1,-9.32,;46.11,-10.85,;47.43,-11.64,;48.77,-10.87,;44.77,-11.63,;44.77,-13.17,;46.1,-13.94,;46.1,-15.48,;44.77,-16.25,;43.44,-15.48,;42.12,-16.26,;40.78,-15.51,;40.76,-13.96,;42.09,-13.18,;43.43,-13.94,;39.43,-13.22,;38.09,-12.47,)| Show InChI InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17- | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 610 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CLK4 expressed in Baculovirus system |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505748
(CHEMBL4583622)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(C)nc12 |r,wU:13.17,wD:10.10,(34.25,-6.67,;34.27,-5.14,;32.95,-4.36,;32.96,-2.83,;31.61,-5.11,;31.6,-6.65,;30.26,-7.41,;28.94,-6.63,;28.95,-5.09,;30.28,-4.33,;27.6,-7.38,;26.27,-6.61,;24.93,-7.37,;24.93,-8.9,;26.26,-9.69,;27.59,-8.92,;23.6,-9.67,;23.59,-11.21,;24.92,-11.99,;24.92,-13.53,;23.59,-14.29,;22.27,-13.53,;20.95,-14.31,;19.61,-13.56,;19.59,-12.01,;18.25,-11.25,;20.92,-11.23,;22.26,-11.99,)| Show InChI InChI=1S/C20H28N6O2/c1-14-3-8-17-18(23-14)19(22-13-21-17)24-15-4-6-16(7-5-15)25-9-11-26(12-10-25)20(27)28-2/h3,8,13,15-16H,4-7,9-12H2,1-2H3,(H,21,22,24)/t15-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 840 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase CLK4
(Homo sapiens (Human)) | BDBM50505743
(CHEMBL4582624)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12 |r,wU:13.17,wD:10.10,(21.97,-21.58,;21.98,-20.04,;20.66,-19.26,;20.68,-17.72,;19.32,-20.02,;19.31,-21.56,;17.97,-22.32,;16.64,-21.54,;16.65,-19.99,;17.99,-19.23,;15.3,-22.29,;13.96,-21.52,;12.62,-22.28,;12.62,-23.82,;13.95,-24.6,;15.29,-23.83,;11.28,-24.59,;11.28,-26.13,;12.62,-26.91,;12.62,-28.45,;13.95,-29.22,;15.28,-28.46,;15.43,-26.92,;16.94,-26.61,;17.7,-27.94,;19.24,-27.93,;16.67,-29.08,;11.28,-29.22,;9.95,-28.45,;8.63,-29.24,;7.29,-28.48,;7.27,-26.93,;5.93,-26.19,;5.91,-24.65,;5.88,-23.11,;8.6,-26.15,;9.94,-26.91,)| Show InChI InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20- | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CLK4 expressed in Baculovirus system |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase CLK2
(Homo sapiens (Human)) | BDBM50505743
(CHEMBL4582624)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12 |r,wU:13.17,wD:10.10,(21.97,-21.58,;21.98,-20.04,;20.66,-19.26,;20.68,-17.72,;19.32,-20.02,;19.31,-21.56,;17.97,-22.32,;16.64,-21.54,;16.65,-19.99,;17.99,-19.23,;15.3,-22.29,;13.96,-21.52,;12.62,-22.28,;12.62,-23.82,;13.95,-24.6,;15.29,-23.83,;11.28,-24.59,;11.28,-26.13,;12.62,-26.91,;12.62,-28.45,;13.95,-29.22,;15.28,-28.46,;15.43,-26.92,;16.94,-26.61,;17.7,-27.94,;19.24,-27.93,;16.67,-29.08,;11.28,-29.22,;9.95,-28.45,;8.63,-29.24,;7.29,-28.48,;7.27,-26.93,;5.93,-26.19,;5.91,-24.65,;5.88,-23.11,;8.6,-26.15,;9.94,-26.91,)| Show InChI InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20- | PDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CLK2 expressed in Baculovirus system |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50505746
(CHEMBL4438228)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(nc12)C(C)(C)C#N |r,wU:13.17,wD:10.10,(66.33,-20.59,;66.34,-19.05,;65.02,-18.27,;65.03,-16.73,;63.68,-19.03,;63.66,-20.57,;62.33,-21.33,;61,-20.55,;61,-19,;62.35,-18.24,;59.66,-21.3,;58.32,-20.53,;56.97,-21.29,;56.98,-22.83,;58.31,-23.61,;59.65,-22.85,;55.64,-23.6,;55.64,-25.15,;56.97,-25.92,;56.97,-27.47,;58.3,-28.23,;59.63,-27.47,;59.79,-25.93,;61.29,-25.62,;62.06,-26.95,;63.59,-26.95,;61.03,-28.09,;55.64,-28.23,;54.31,-27.47,;52.98,-28.25,;51.64,-27.5,;51.62,-25.95,;52.95,-25.16,;54.29,-25.92,;50.28,-25.2,;50.26,-23.66,;48.94,-24.42,;48.96,-25.99,;47.65,-26.77,)| Show InChI InChI=1S/C27H36N10O2/c1-27(2,17-28)22-10-9-21-23(33-22)24(34-25(32-21)31-19-15-29-35(3)16-19)30-18-5-7-20(8-6-18)36-11-13-37(14-12-36)26(38)39-4/h9-10,15-16,18,20H,5-8,11-14H2,1-4H3,(H2,30,31,32,34)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) by cell based assay |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase CLK1
(Homo sapiens (Human)) | BDBM50505741
(CHEMBL4455718)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(55.44,-8.62,;55.46,-7.09,;54.13,-6.3,;54.15,-4.76,;52.79,-7.06,;52.77,-8.6,;51.44,-9.36,;50.12,-8.58,;50.12,-7.04,;51.46,-6.28,;48.78,-9.33,;47.44,-8.56,;46.1,-9.32,;46.11,-10.85,;47.43,-11.64,;48.77,-10.87,;44.77,-11.63,;44.77,-13.17,;46.1,-13.94,;46.1,-15.48,;44.77,-16.25,;43.44,-15.48,;42.12,-16.26,;40.78,-15.51,;40.76,-13.96,;42.09,-13.18,;43.43,-13.94,;39.43,-13.22,;38.09,-12.47,)| Show InChI InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17- | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CLK1 expressed in Escherichia coli |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase CLK1
(Homo sapiens (Human)) | BDBM50505743
(CHEMBL4582624)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12 |r,wU:13.17,wD:10.10,(21.97,-21.58,;21.98,-20.04,;20.66,-19.26,;20.68,-17.72,;19.32,-20.02,;19.31,-21.56,;17.97,-22.32,;16.64,-21.54,;16.65,-19.99,;17.99,-19.23,;15.3,-22.29,;13.96,-21.52,;12.62,-22.28,;12.62,-23.82,;13.95,-24.6,;15.29,-23.83,;11.28,-24.59,;11.28,-26.13,;12.62,-26.91,;12.62,-28.45,;13.95,-29.22,;15.28,-28.46,;15.43,-26.92,;16.94,-26.61,;17.7,-27.94,;19.24,-27.93,;16.67,-29.08,;11.28,-29.22,;9.95,-28.45,;8.63,-29.24,;7.29,-28.48,;7.27,-26.93,;5.93,-26.19,;5.91,-24.65,;5.88,-23.11,;8.6,-26.15,;9.94,-26.91,)| Show InChI InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20- | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 3.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CLK1 expressed in Escherichia coli |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 7
(Homo sapiens (Human)) | BDBM50505741
(CHEMBL4455718)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(55.44,-8.62,;55.46,-7.09,;54.13,-6.3,;54.15,-4.76,;52.79,-7.06,;52.77,-8.6,;51.44,-9.36,;50.12,-8.58,;50.12,-7.04,;51.46,-6.28,;48.78,-9.33,;47.44,-8.56,;46.1,-9.32,;46.11,-10.85,;47.43,-11.64,;48.77,-10.87,;44.77,-11.63,;44.77,-13.17,;46.1,-13.94,;46.1,-15.48,;44.77,-16.25,;43.44,-15.48,;42.12,-16.26,;40.78,-15.51,;40.76,-13.96,;42.09,-13.18,;43.43,-13.94,;39.43,-13.22,;38.09,-12.47,)| Show InChI InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 3.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CDK7 (unknown origin) |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase CLK3
(Homo sapiens (Human)) | BDBM50505741
(CHEMBL4455718)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(55.44,-8.62,;55.46,-7.09,;54.13,-6.3,;54.15,-4.76,;52.79,-7.06,;52.77,-8.6,;51.44,-9.36,;50.12,-8.58,;50.12,-7.04,;51.46,-6.28,;48.78,-9.33,;47.44,-8.56,;46.1,-9.32,;46.11,-10.85,;47.43,-11.64,;48.77,-10.87,;44.77,-11.63,;44.77,-13.17,;46.1,-13.94,;46.1,-15.48,;44.77,-16.25,;43.44,-15.48,;42.12,-16.26,;40.78,-15.51,;40.76,-13.96,;42.09,-13.18,;43.43,-13.94,;39.43,-13.22,;38.09,-12.47,)| Show InChI InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17- | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CLK3 expressed in Baculovirus system |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Cyclin-C
(Homo sapiens (Human)) | BDBM50505743
(CHEMBL4582624)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12 |r,wU:13.17,wD:10.10,(21.97,-21.58,;21.98,-20.04,;20.66,-19.26,;20.68,-17.72,;19.32,-20.02,;19.31,-21.56,;17.97,-22.32,;16.64,-21.54,;16.65,-19.99,;17.99,-19.23,;15.3,-22.29,;13.96,-21.52,;12.62,-22.28,;12.62,-23.82,;13.95,-24.6,;15.29,-23.83,;11.28,-24.59,;11.28,-26.13,;12.62,-26.91,;12.62,-28.45,;13.95,-29.22,;15.28,-28.46,;15.43,-26.92,;16.94,-26.61,;17.7,-27.94,;19.24,-27.93,;16.67,-29.08,;11.28,-29.22,;9.95,-28.45,;8.63,-29.24,;7.29,-28.48,;7.27,-26.93,;5.93,-26.19,;5.91,-24.65,;5.88,-23.11,;8.6,-26.15,;9.94,-26.91,)| Show InChI InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20- | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CDK8/cyclinC expressed in Baculovirus system |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase CLK3
(Homo sapiens (Human)) | BDBM50505743
(CHEMBL4582624)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12 |r,wU:13.17,wD:10.10,(21.97,-21.58,;21.98,-20.04,;20.66,-19.26,;20.68,-17.72,;19.32,-20.02,;19.31,-21.56,;17.97,-22.32,;16.64,-21.54,;16.65,-19.99,;17.99,-19.23,;15.3,-22.29,;13.96,-21.52,;12.62,-22.28,;12.62,-23.82,;13.95,-24.6,;15.29,-23.83,;11.28,-24.59,;11.28,-26.13,;12.62,-26.91,;12.62,-28.45,;13.95,-29.22,;15.28,-28.46,;15.43,-26.92,;16.94,-26.61,;17.7,-27.94,;19.24,-27.93,;16.67,-29.08,;11.28,-29.22,;9.95,-28.45,;8.63,-29.24,;7.29,-28.48,;7.27,-26.93,;5.93,-26.19,;5.91,-24.65,;5.88,-23.11,;8.6,-26.15,;9.94,-26.91,)| Show InChI InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20- | PDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CLK3 expressed in Baculovirus system |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 9
(Homo sapiens (Human)) | BDBM50505743
(CHEMBL4582624)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12 |r,wU:13.17,wD:10.10,(21.97,-21.58,;21.98,-20.04,;20.66,-19.26,;20.68,-17.72,;19.32,-20.02,;19.31,-21.56,;17.97,-22.32,;16.64,-21.54,;16.65,-19.99,;17.99,-19.23,;15.3,-22.29,;13.96,-21.52,;12.62,-22.28,;12.62,-23.82,;13.95,-24.6,;15.29,-23.83,;11.28,-24.59,;11.28,-26.13,;12.62,-26.91,;12.62,-28.45,;13.95,-29.22,;15.28,-28.46,;15.43,-26.92,;16.94,-26.61,;17.7,-27.94,;19.24,-27.93,;16.67,-29.08,;11.28,-29.22,;9.95,-28.45,;8.63,-29.24,;7.29,-28.48,;7.27,-26.93,;5.93,-26.19,;5.91,-24.65,;5.88,-23.11,;8.6,-26.15,;9.94,-26.91,)| Show InChI InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 1.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CDK9 (unknown origin) |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 7
(Homo sapiens (Human)) | BDBM50505743
(CHEMBL4582624)Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12 |r,wU:13.17,wD:10.10,(21.97,-21.58,;21.98,-20.04,;20.66,-19.26,;20.68,-17.72,;19.32,-20.02,;19.31,-21.56,;17.97,-22.32,;16.64,-21.54,;16.65,-19.99,;17.99,-19.23,;15.3,-22.29,;13.96,-21.52,;12.62,-22.28,;12.62,-23.82,;13.95,-24.6,;15.29,-23.83,;11.28,-24.59,;11.28,-26.13,;12.62,-26.91,;12.62,-28.45,;13.95,-29.22,;15.28,-28.46,;15.43,-26.92,;16.94,-26.61,;17.7,-27.94,;19.24,-27.93,;16.67,-29.08,;11.28,-29.22,;9.95,-28.45,;8.63,-29.24,;7.29,-28.48,;7.27,-26.93,;5.93,-26.19,;5.91,-24.65,;5.88,-23.11,;8.6,-26.15,;9.94,-26.91,)| Show InChI InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 1.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CDK7 (unknown origin) |
J Med Chem 62: 9918-9930 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ |
More data for this
Ligand-Target Pair | |
Search and Browse
