Found 326 hits with Last Name = 'devito' and Initial = 'k' 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)) | BDBM50107864
(CHEMBL3601192)Show SMILES Cc1cc(Nc2ncc(c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)-c2ccc3ccccc3n2)cc(C)n1 |r| Show InChI InChI=1S/C26H28N6O3/c1-14-9-18(10-15(2)28-14)29-26-27-12-19(21-8-7-16-5-3-4-6-20(16)30-21)25(32-26)31-22-11-17(13-33)23(34)24(22)35/h3-10,12,17,22-24,33-35H,11,13H2,1-2H3,(H2,27,28,29,31,32)/t17-,22-,23-,24+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.740 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50108079
(CHEMBL3601079)Show SMILES COc1cc(Nc2ncc(-c3nc4ccncc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1 |r| Show InChI InChI=1S/C22H23N7O4S/c1-33-17-7-12(2-5-24-17)26-22-25-8-13(21-28-14-3-4-23-9-16(14)34-21)20(29-22)27-15-6-11(10-30)18(31)19(15)32/h2-5,7-9,11,15,18-19,30-32H,6,10H2,1H3,(H2,24,25,26,27,29)/t11-,15-,18-,19+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM188933
(US9169260, 199 | US9169260, 200)Show SMILES Cc1ccc(nc1)-n1nc(cc1NC(=O)c1cnn2cccnc12)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C21H23N9O3S/c1-15-4-5-17(23-13-15)30-18(25-21(31)16-14-24-29-7-3-6-22-20(16)29)12-19(26-30)27-8-10-28(11-9-27)34(2,32)33/h3-7,12-14H,8-11H2,1-2H3,(H,25,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-CO... |
ACS Med Chem Lett 6: 677-82 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00106
BindingDB Entry DOI: 10.7270/Q2G73GGK |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50108087
(CHEMBL3601071 | US9598440, 69)Show SMILES Cc1cc(Nc2ncc(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1 |r| Show InChI InChI=1S/C22H23N7O3S/c1-11-6-13(2-5-24-11)26-22-25-8-14(21-28-16-9-23-4-3-17(16)33-21)20(29-22)27-15-7-12(10-30)18(31)19(15)32/h2-6,8-9,12,15,18-19,30-32H,7,10H2,1H3,(H2,24,25,26,27,29)/t12-,15-,18-,19+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50107848
(CHEMBL3601185)Show SMILES Cc1cc(Nc2ncc(-c3nc(cs3)-c3ccccc3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1 |r| Show InChI InChI=1S/C26H28N6O3S/c1-14-8-18(9-15(2)28-14)29-26-27-11-19(25-31-21(13-36-25)16-6-4-3-5-7-16)24(32-26)30-20-10-17(12-33)22(34)23(20)35/h3-9,11,13,17,20,22-23,33-35H,10,12H2,1-2H3,(H2,27,28,29,30,32)/t17-,20-,22-,23+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50108086
(CHEMBL3601072 | US9598440, 66)Show SMILES CN(C)c1ccc(Nc2ncc(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1 |r| Show InChI InChI=1S/C24H27N7O3S/c1-31(2)15-5-3-14(4-6-15)27-24-26-10-16(23-29-18-11-25-8-7-19(18)35-23)22(30-24)28-17-9-13(12-32)20(33)21(17)34/h3-8,10-11,13,17,20-21,32-34H,9,12H2,1-2H3,(H2,26,27,28,30)/t13-,17-,20-,21+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM188932
(US9169260, 198)Show SMILES CN1CCN(CC1)c1cc(NC(=O)c2cnn3cccnc23)n(n1)-c1ccc(C)cn1 Show InChI InChI=1S/C21H23N9O/c1-15-4-5-17(23-13-15)30-18(12-19(26-30)28-10-8-27(2)9-11-28)25-21(31)16-14-24-29-7-3-6-22-20(16)29/h3-7,12-14H,8-11H2,1-2H3,(H,25,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-CO... |
ACS Med Chem Lett 6: 677-82 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00106
BindingDB Entry DOI: 10.7270/Q2G73GGK |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50108080
(CHEMBL3601078)Show SMILES OC[C@H]1C[C@@H](Nc2nc(Nc3cncnc3)ncc2-c2nc3ccncc3s2)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C20H20N8O3S/c29-8-10-3-14(17(31)16(10)30)26-18-12(19-27-13-1-2-21-7-15(13)32-19)6-24-20(28-18)25-11-4-22-9-23-5-11/h1-2,4-7,9-10,14,16-17,29-31H,3,8H2,(H2,24,25,26,28)/t10-,14-,16-,17+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50108083
(CHEMBL3601075)Show SMILES COc1cc(Nc2ncc(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1 |r| Show InChI InChI=1S/C22H23N7O4S/c1-33-17-7-12(2-5-24-17)26-22-25-8-13(21-28-15-9-23-4-3-16(15)34-21)20(29-22)27-14-6-11(10-30)18(31)19(14)32/h2-5,7-9,11,14,18-19,30-32H,6,10H2,1H3,(H2,24,25,26,27,29)/t11-,14-,18-,19+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM189004
(US9169260, 270)Show SMILES CC(C)N1CCC(CC1)c1cc(NC(=O)c2cnn3cccnc23)n(n1)-c1ccc(C)cn1 Show InChI InChI=1S/C24H28N8O/c1-16(2)30-11-7-18(8-12-30)20-13-22(32(29-20)21-6-5-17(3)14-26-21)28-24(33)19-15-27-31-10-4-9-25-23(19)31/h4-6,9-10,13-16,18H,7-8,11-12H2,1-3H3,(H,28,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-CO... |
ACS Med Chem Lett 6: 677-82 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00106
BindingDB Entry DOI: 10.7270/Q2G73GGK |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50107915
(CHEMBL3601189)Show SMILES COc1cc(Nc2ncc(c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)-c2ccc3ccccc3n2)ccn1 |r| Show InChI InChI=1S/C25H26N6O4/c1-35-21-11-16(8-9-26-21)28-25-27-12-17(19-7-6-14-4-2-3-5-18(14)29-19)24(31-25)30-20-10-15(13-32)22(33)23(20)34/h2-9,11-12,15,20,22-23,32-34H,10,13H2,1H3,(H2,26,27,28,30,31)/t15-,20-,22-,23+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM203487
(US9221809, 24)Show SMILES OC[C@H]1C[C@@H](Nc2nc([nH]c(=O)c2-c2nc3ccccc3s2)N2CCOCC2)[C@H](O)[C@@H]1O |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay |
ACS Med Chem Lett 6: 942-7 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00279
BindingDB Entry DOI: 10.7270/Q26T0PG9 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50107847
(CHEMBL3601186)Show SMILES Cc1cc(Nc2ncc(-c3nc(cs3)-c3ccccc3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1 |r| Show InChI InChI=1S/C25H26N6O3S/c1-14-9-17(7-8-26-14)28-25-27-11-18(24-30-20(13-35-24)15-5-3-2-4-6-15)23(31-25)29-19-10-16(12-32)21(33)22(19)34/h2-9,11,13,16,19,21-22,32-34H,10,12H2,1H3,(H2,26,27,28,29,31)/t16-,19-,21-,22+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50108084
(CHEMBL3601074)Show SMILES OC[C@H]1C[C@@H](Nc2nc(Nc3cccnc3)ncc2-c2nc3cnccc3s2)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H21N7O3S/c29-10-11-6-14(18(31)17(11)30)26-19-13(20-27-15-9-23-5-3-16(15)32-20)8-24-21(28-19)25-12-2-1-4-22-7-12/h1-5,7-9,11,14,17-18,29-31H,6,10H2,(H2,24,25,26,28)/t11-,14-,17-,18+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50108085
(CHEMBL3601073)Show SMILES OC[C@H]1C[C@@H](Nc2nc(Nc3cncnc3)ncc2-c2nc3cnccc3s2)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C20H20N8O3S/c29-8-10-3-13(17(31)16(10)30)26-18-12(19-27-14-7-21-2-1-15(14)32-19)6-24-20(28-18)25-11-4-22-9-23-5-11/h1-2,4-7,9-10,13,16-17,29-31H,3,8H2,(H2,24,25,26,28)/t10-,13-,16-,17+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50108078
(CHEMBL3601080)Show SMILES Cc1cc(Nc2ncc(-c3nc4ccncc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1 |r| Show InChI InChI=1S/C22H23N7O3S/c1-11-6-13(2-5-24-11)26-22-25-8-14(21-28-15-3-4-23-9-17(15)33-21)20(29-22)27-16-7-12(10-30)18(31)19(16)32/h2-6,8-9,12,16,18-19,30-32H,7,10H2,1H3,(H2,24,25,26,27,29)/t12-,16-,18-,19+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50108082
(CHEMBL3601076)Show SMILES CN(C)c1cccc(Nc2ncc(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)c1 |r| Show InChI InChI=1S/C24H27N7O3S/c1-31(2)15-5-3-4-14(9-15)27-24-26-10-16(23-29-18-11-25-7-6-19(18)35-23)22(30-24)28-17-8-13(12-32)20(33)21(17)34/h3-7,9-11,13,17,20-21,32-34H,8,12H2,1-2H3,(H2,26,27,28,30)/t13-,17-,20-,21+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM188808
(US9169260, 74)Show SMILES CC(C)N1CCC(CC1)c1cc(NC(=O)c2cnn3cccnc23)n(n1)-c1ccc(cc1F)C1CC1 Show InChI InChI=1S/C27H30FN7O/c1-17(2)33-12-8-19(9-13-33)23-15-25(31-27(36)21-16-30-34-11-3-10-29-26(21)34)35(32-23)24-7-6-20(14-22(24)28)18-4-5-18/h3,6-7,10-11,14-19H,4-5,8-9,12-13H2,1-2H3,(H,31,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-CO... |
ACS Med Chem Lett 6: 677-82 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00106
BindingDB Entry DOI: 10.7270/Q2G73GGK |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50107852
(CHEMBL3601196 | US9598440, 154)Show SMILES Cc1cc(Nc2cc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(cn2)-c2nc3ccccc3s2)cc(C)n1 |r| Show InChI InChI=1S/C25H27N5O3S/c1-13-7-16(8-14(2)27-13)28-22-10-19(29-20-9-15(12-31)23(32)24(20)33)17(11-26-22)25-30-18-5-3-4-6-21(18)34-25/h3-8,10-11,15,20,23-24,31-33H,9,12H2,1-2H3,(H2,26,27,28,29)/t15-,20-,23-,24+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50108077
(CHEMBL3601081)Show SMILES OC[C@H]1C[C@@H](Nc2nc(Nc3cccnc3)ncc2-c2nc3ccncc3s2)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H21N7O3S/c29-10-11-6-15(18(31)17(11)30)26-19-13(20-27-14-3-5-23-9-16(14)32-20)8-24-21(28-19)25-12-2-1-4-22-7-12/h1-5,7-9,11,15,17-18,29-31H,6,10H2,(H2,24,25,26,28)/t11-,15-,17-,18+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM203488
(US9221809, 25)Show SMILES OC[C@H]1C[C@@H](Nc2nc([nH]c(=O)c2-c2nc3ccccc3s2)N2CCCC2)[C@H](O)[C@@H]1O |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay |
ACS Med Chem Lett 6: 942-7 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00279
BindingDB Entry DOI: 10.7270/Q26T0PG9 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM203526
(US9221809, 83)Show SMILES O=c1[nH]c(nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1)N1CCOCC1 |r| | 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 | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay |
ACS Med Chem Lett 6: 942-7 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00279
BindingDB Entry DOI: 10.7270/Q26T0PG9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM188883
(US9169260, 149)Show SMILES CS(=O)(=O)N1CCC(CC1)c1cc(NC(=O)c2cnn3cccnc23)n(n1)-c1ccc(cn1)C1CC1 Show InChI InChI=1S/C24H26N8O3S/c1-36(34,35)30-11-7-17(8-12-30)20-13-22(28-24(33)19-15-27-31-10-2-9-25-23(19)31)32(29-20)21-6-5-18(14-26-21)16-3-4-16/h2,5-6,9-10,13-17H,3-4,7-8,11-12H2,1H3,(H,28,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-CO... |
ACS Med Chem Lett 6: 677-82 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00106
BindingDB Entry DOI: 10.7270/Q2G73GGK |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50359218
(CHEMBL1923313)Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccccc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3| Show InChI InChI=1S/C29H26F2N6O/c1-4-35-27(38)24-26(37-17-29(2,3)34-28(35)37)36(16-18-10-12-21(30)22(31)14-18)25(33-24)20-11-13-23(32-15-20)19-8-6-5-7-9-19/h5-15H,4,16-17H2,1-3H3 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be... |
Bioorg Med Chem Lett 21: 7287-90 (2011)
Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50344933
((R)-5-ethyl-2-(4-fluorophenyl)-7-isopropyl-1-(3,4,...)Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)cc3)n2Cc2cc(F)c(F)c(F)c2)C1=O)C(C)C |r,t:3| Show InChI InChI=1S/C25H23F4N5O/c1-4-32-24(35)21-23(34-12-19(13(2)3)30-25(32)34)33(11-14-9-17(27)20(29)18(28)10-14)22(31-21)15-5-7-16(26)8-6-15/h5-10,13,19H,4,11-12H2,1-3H3/t19-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay |
Bioorg Med Chem Lett 21: 3805-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50107915
(CHEMBL3601189)Show SMILES COc1cc(Nc2ncc(c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)-c2ccc3ccccc3n2)ccn1 |r| Show InChI InChI=1S/C25H26N6O4/c1-35-21-11-16(8-9-26-21)28-25-27-12-17(19-7-6-14-4-2-3-5-18(14)29-19)24(31-25)30-20-10-15(13-32)22(33)23(20)34/h2-9,11-12,15,20,22-23,32-34H,10,13H2,1H3,(H2,26,27,28,30,31)/t15-,20-,22-,23+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4-dependent TLR4 signaling in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of LP... |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50359221
(CHEMBL1923316)Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3cccc(C)c3)n2Cc2ccc(F)c(F)c2)C1=O |t:3| Show InChI InChI=1S/C30H28F2N6O/c1-5-36-28(39)25-27(38-17-30(3,4)35-29(36)38)37(16-19-9-11-22(31)23(32)14-19)26(34-25)21-10-12-24(33-15-21)20-8-6-7-18(2)13-20/h6-15H,5,16-17H2,1-4H3 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be... |
Bioorg Med Chem Lett 21: 7287-90 (2011)
Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50344920
((R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(...)Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(OC(F)(F)F)cc3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3| Show InChI InChI=1S/C26H24F5N5O2/c1-4-34-24(37)21-23(36-13-20(14(2)3)32-25(34)36)35(12-15-5-10-18(27)19(28)11-15)22(33-21)16-6-8-17(9-7-16)38-26(29,30)31/h5-11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay |
Bioorg Med Chem Lett 21: 3805-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM203466
(US9221809, 3)Show SMILES OC[C@H]1C[C@@H](Nc2nc(NC3CC3)[nH]c(=O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O |r| | 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 | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay |
ACS Med Chem Lett 6: 942-7 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00279
BindingDB Entry DOI: 10.7270/Q26T0PG9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM203492
(US9221809, 29 | US9221809, 65)Show SMILES OC[C@H]1C[C@@H](Nc2nc([nH]c(=O)c2-c2nc3ccccc3s2)N2CCc3ccccc3C2)[C@H](O)[C@@H]1O |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay |
ACS Med Chem Lett 6: 942-7 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00279
BindingDB Entry DOI: 10.7270/Q26T0PG9 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50107866
(CHEMBL3601070)Show SMILES CC(C)Oc1cc(Nc2ncc(c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)-c2ccc3ccccc3n2)ccn1 |r| Show InChI InChI=1S/C27H30N6O4/c1-15(2)37-23-12-18(9-10-28-23)30-27-29-13-19(21-8-7-16-5-3-4-6-20(16)31-21)26(33-27)32-22-11-17(14-34)24(35)25(22)36/h3-10,12-13,15,17,22,24-25,34-36H,11,14H2,1-2H3,(H2,28,29,30,32,33)/t17-,22-,24-,25+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human IRAK4 (unknown origin) |
Bioorg Med Chem Lett 25: 3203-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6 |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM188887
(US9169260, 153 | US9169260, 155)Show SMILES Cc1ccc(nc1)-n1nc(cc1NC(=O)c1cnn2cccnc12)C1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C22H24N8O3S/c1-15-4-5-19(24-13-15)30-20(26-22(31)17-14-25-29-9-3-8-23-21(17)29)12-18(27-30)16-6-10-28(11-7-16)34(2,32)33/h3-5,8-9,12-14,16H,6-7,10-11H2,1-2H3,(H,26,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-CO... |
ACS Med Chem Lett 6: 677-82 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00106
BindingDB Entry DOI: 10.7270/Q2G73GGK |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50359223
(CHEMBL1923318)Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3cccc(F)c3)n2Cc2ccc(F)c(F)c2)C1=O |t:3| Show InChI InChI=1S/C29H25F3N6O/c1-4-36-27(39)24-26(38-16-29(2,3)35-28(36)38)37(15-17-8-10-21(31)22(32)12-17)25(34-24)19-9-11-23(33-14-19)18-6-5-7-20(30)13-18/h5-14H,4,15-16H2,1-3H3 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be... |
Bioorg Med Chem Lett 21: 7287-90 (2011)
Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50344903
((R)-1-(3,4-difluorobenzyl)-2-(6-(3,3-difluoropiper...)Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(nc3)C(=O)N3CCCC(F)(F)C3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3| Show InChI InChI=1S/C30H31F4N7O2/c1-4-39-28(43)24-26(41-15-23(17(2)3)36-29(39)41)40(14-18-6-8-20(31)21(32)12-18)25(37-24)19-7-9-22(35-13-19)27(42)38-11-5-10-30(33,34)16-38/h6-9,12-13,17,23H,4-5,10-11,14-16H2,1-3H3/t23-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay |
Bioorg Med Chem Lett 21: 3805-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50344937
((R)-1-(3,4-difluorobenzyl)-5-ethyl-2-(4-fluorophen...)Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)cc3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3| Show InChI InChI=1S/C25H24F3N5O/c1-4-31-24(34)21-23(33-13-20(14(2)3)29-25(31)33)32(12-15-5-10-18(27)19(28)11-15)22(30-21)16-6-8-17(26)9-7-16/h5-11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay |
Bioorg Med Chem Lett 21: 3805-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50344914
((R)-1-(3,4-difluorobenzyl)-5-ethyl-2-(6-fluoropyri...)Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)nc3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3| Show InChI InChI=1S/C24H23F3N6O/c1-4-31-23(34)20-22(33-12-18(13(2)3)29-24(31)33)32(11-14-5-7-16(25)17(26)9-14)21(30-20)15-6-8-19(27)28-10-15/h5-10,13,18H,4,11-12H2,1-3H3/t18-/m0/s1 | PDB
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PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay |
Bioorg Med Chem Lett 21: 3805-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50344936
((R)-1-(2,4-difluorobenzyl)-5-ethyl-2-(4-fluorophen...)Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)cc3)n2Cc2ccc(F)cc2F)C1=O)C(C)C |r,t:3| Show InChI InChI=1S/C25H24F3N5O/c1-4-31-24(34)21-23(33-13-20(14(2)3)29-25(31)33)32(12-16-7-10-18(27)11-19(16)28)22(30-21)15-5-8-17(26)9-6-15/h5-11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1 | PDB
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| CHEMBL
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PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay |
Bioorg Med Chem Lett 21: 3805-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM203530
(US9221809, 87)Show SMILES O=c1[nH]c(nc(N[C@@H]2CCNC2)c1-c1nc2ccccc2s1)N1CCOCC1 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay |
ACS Med Chem Lett 6: 942-7 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00279
BindingDB Entry DOI: 10.7270/Q26T0PG9 |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50344934
((R)-1-(3,5-difluorobenzyl)-5-ethyl-2-(4-fluorophen...)Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)cc3)n2Cc2cc(F)cc(F)c2)C1=O)C(C)C |r,t:3| Show InChI InChI=1S/C25H24F3N5O/c1-4-31-24(34)21-23(33-13-20(14(2)3)29-25(31)33)32(12-15-9-18(27)11-19(28)10-15)22(30-21)16-5-7-17(26)8-6-16/h5-11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1 | PDB
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PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay |
Bioorg Med Chem Lett 21: 3805-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50040867
(CHEMBL3353206 | US9586948, Example 25)Show SMILES Cn1cc(cn1)-c1cccc(n1)C(=O)Nc1cn(C)nc1C(N)=O Show InChI InChI=1S/C15H15N7O2/c1-21-7-9(6-17-21)10-4-3-5-11(18-10)15(24)19-12-8-22(2)20-13(12)14(16)23/h3-8H,1-2H3,(H2,16,23)(H,19,24) | PDB
MMDB
Reactome pathway
KEGG
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PDB
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| PDB
Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-CO... |
Bioorg Med Chem Lett 26: 4250-5 (2016)
Article DOI: 10.1016/j.bmcl.2016.07.048
BindingDB Entry DOI: 10.7270/Q2WD442W |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50040867
(CHEMBL3353206 | US9586948, Example 25)Show SMILES Cn1cc(cn1)-c1cccc(n1)C(=O)Nc1cn(C)nc1C(N)=O Show InChI InChI=1S/C15H15N7O2/c1-21-7-9(6-17-21)10-4-3-5-11(18-10)15(24)19-12-8-22(2)20-13(12)14(16)23/h3-8H,1-2H3,(H2,16,23)(H,19,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-CO... |
Bioorg Med Chem Lett 26: 4250-5 (2016)
Article DOI: 10.1016/j.bmcl.2016.07.048
BindingDB Entry DOI: 10.7270/Q2WD442W |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM311542
(N-(3-carbamoyl-1-methyl- 1H-pyrazol-4-yl)-5- piper...)Show SMILES Cn1cc(NC(=O)c2cnn3ccc(nc23)N2CCNCC2)c(n1)C(N)=O Show InChI InChI=1S/C16H19N9O2/c1-23-9-11(13(22-23)14(17)26)20-16(27)10-8-19-25-5-2-12(21-15(10)25)24-6-3-18-4-7-24/h2,5,8-9,18H,3-4,6-7H2,1H3,(H2,17,26)(H,20,27) | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
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PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-CO... |
Bioorg Med Chem Lett 26: 4250-5 (2016)
Article DOI: 10.1016/j.bmcl.2016.07.048
BindingDB Entry DOI: 10.7270/Q2WD442W |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM311542
(N-(3-carbamoyl-1-methyl- 1H-pyrazol-4-yl)-5- piper...)Show SMILES Cn1cc(NC(=O)c2cnn3ccc(nc23)N2CCNCC2)c(n1)C(N)=O Show InChI InChI=1S/C16H19N9O2/c1-23-9-11(13(22-23)14(17)26)20-16(27)10-8-19-25-5-2-12(21-15(10)25)24-6-3-18-4-7-24/h2,5,8-9,18H,3-4,6-7H2,1H3,(H2,17,26)(H,20,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-CO... |
Bioorg Med Chem Lett 26: 4250-5 (2016)
Article DOI: 10.1016/j.bmcl.2016.07.048
BindingDB Entry DOI: 10.7270/Q2WD442W |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50359225
(CHEMBL1923320)Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccc(C)cc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3| Show InChI InChI=1S/C30H28F2N6O/c1-5-36-28(39)25-27(38-17-30(3,4)35-29(36)38)37(16-19-8-12-22(31)23(32)14-19)26(34-25)21-11-13-24(33-15-21)20-9-6-18(2)7-10-20/h6-15H,5,16-17H2,1-4H3 | PDB
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PubMed
| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be... |
Bioorg Med Chem Lett 21: 7287-90 (2011)
Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM188791
(US9169260, 57)Show SMILES Cc1ccc(c(F)c1)-n1nc(cc1NC(=O)c1cnn2cccnc12)C1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C23H24FN7O3S/c1-15-4-5-20(18(24)12-15)31-21(27-23(32)17-14-26-30-9-3-8-25-22(17)30)13-19(28-31)16-6-10-29(11-7-16)35(2,33)34/h3-5,8-9,12-14,16H,6-7,10-11H2,1-2H3,(H,27,32) | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-CO... |
ACS Med Chem Lett 6: 677-82 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00106
BindingDB Entry DOI: 10.7270/Q2G73GGK |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50344918
((R)-4-(1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-...)Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(cc3)C#N)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3| Show InChI InChI=1S/C26H24F2N6O/c1-4-32-25(35)22-24(34-14-21(15(2)3)30-26(32)34)33(13-17-7-10-19(27)20(28)11-17)23(31-22)18-8-5-16(12-29)6-9-18/h5-11,15,21H,4,13-14H2,1-3H3/t21-/m0/s1 | PDB
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| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay |
Bioorg Med Chem Lett 21: 3805-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50344929
((R)-7-tert-butyl-1-(3,4-difluorobenzyl)-5-ethyl-2-...)Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)cc3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)(C)C |r,t:3| Show InChI InChI=1S/C26H26F3N5O/c1-5-32-24(35)21-23(34-14-20(26(2,3)4)30-25(32)34)33(13-15-6-11-18(28)19(29)12-15)22(31-21)16-7-9-17(27)10-8-16/h6-12,20H,5,13-14H2,1-4H3/t20-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
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UniChem
Similars
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay |
Bioorg Med Chem Lett 21: 3805-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50344913
((R)-5-(1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-...)Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(nc3)C#N)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3| Show InChI InChI=1S/C25H23F2N7O/c1-4-32-24(35)21-23(34-13-20(14(2)3)30-25(32)34)33(12-15-5-8-18(26)19(27)9-15)22(31-21)16-6-7-17(10-28)29-11-16/h5-9,11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1 | PDB
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UniChem
Similars
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay |
Bioorg Med Chem Lett 21: 3805-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50344907
((R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(...)Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(nc3)C(=O)N3CCCCC3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3| Show InChI InChI=1S/C30H33F2N7O2/c1-4-37-29(41)25-27(39-17-24(18(2)3)34-30(37)39)38(16-19-8-10-21(31)22(32)14-19)26(35-25)20-9-11-23(33-15-20)28(40)36-12-6-5-7-13-36/h8-11,14-15,18,24H,4-7,12-13,16-17H2,1-3H3/t24-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
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AffyNet
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PC cid
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UniChem
Similars
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay |
Bioorg Med Chem Lett 21: 3805-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM203491
(US9221809, 28)Show SMILES CN1CCN(CC1)c1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(=O)[nH]1 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay |
ACS Med Chem Lett 6: 942-7 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00279
BindingDB Entry DOI: 10.7270/Q26T0PG9 |
More data for this
Ligand-Target Pair | |
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