Found 450 hits with Last Name = 'song' and Initial = 'p' 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 |
Cocaine esterase
(Homo sapiens (Human)) | BDBM50571105
(CHEMBL4851375)Show SMILES Cc1ccc(CC2C(=O)N(N=C2c2ccc(C)cc2)C2CCCCC2)cc1 |c:10| | NCI pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Non-competitive inhibition of CES2 in human liver microsomes using fluorescein diacetate as substrate by Lineweaver-Burk plot based Michelis-Menten e... |
Citation and Details
Article DOI: 10.1016/j.bmc.2021.116187 BindingDB Entry DOI: 10.7270/Q2SN0DQP |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase Blk
(Homo sapiens (Human)) | BDBM50455738
(CHEMBL4211949)Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 |r| Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1 | Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BLK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50524314
(CHEMBL4448921)Show SMILES CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1 |r| Show InChI InChI=1S/C20H23N9O/c1-22-19-16(13-8-26-29(2)12-13)11-25-20(28-19)27-14-6-18(17(7-21)24-9-14)30-15-4-3-5-23-10-15/h6,8-9,11-12,15,23H,3-5,10H2,1-2H3,(H2,22,25,27,28)/t15-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled... |
Eur J Med Chem 173: 44-62 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.062 BindingDB Entry DOI: 10.7270/Q2H41VVK |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50524298
(CHEMBL4577258)Show SMILES CC(O)=O.CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1 |r| Show InChI InChI=1S/C20H23N9O.C2H4O2/c1-22-19-16(13-8-26-29(2)12-13)11-25-20(28-19)27-14-6-18(17(7-21)24-9-14)30-15-4-3-5-23-10-15;1-2(3)4/h6,8-9,11-12,15,23H,3-5,10H2,1-2H3,(H2,22,25,27,28);1H3,(H,3,4)/t15-;/m1./s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled... |
Eur J Med Chem 173: 44-62 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.062 BindingDB Entry DOI: 10.7270/Q2H41VVK |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50455738
(CHEMBL4211949)Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 |r| Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50455745
(CHEMBL4214532)Show SMILES CC#CC(=O)N[C@@H]1Cn2c(C1=C)c(-c1ccc(Oc3ccccc3)cc1)c1c(N)ncnc21 |r| Show InChI InChI=1S/C26H21N5O2/c1-3-7-21(32)30-20-14-31-24(16(20)2)22(23-25(27)28-15-29-26(23)31)17-10-12-19(13-11-17)33-18-8-5-4-6-9-18/h4-6,8-13,15,20H,2,14H2,1H3,(H,30,32)(H2,27,28,29)/t20-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50524328
(CHEMBL4444269)Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCNCC3)c2)ncc1-c1cnn(C)c1 Show InChI InChI=1S/C20H23N9O/c1-22-19-16(13-9-26-29(2)12-13)11-25-20(28-19)27-14-7-18(17(8-21)24-10-14)30-15-3-5-23-6-4-15/h7,9-12,15,23H,3-6H2,1-2H3,(H2,22,25,27,28) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled... |
Eur J Med Chem 173: 44-62 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.062 BindingDB Entry DOI: 10.7270/Q2H41VVK |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase Tec
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human TEC using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50455742
(CHEMBL4206284)Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(cc3)C(=O)Nc3ccccn3)c12 |r| Show InChI InChI=1S/C25H21N7O2/c1-3-19(33)30-17-12-32-22(14(17)2)20(21-23(26)28-13-29-24(21)32)15-7-9-16(10-8-15)25(34)31-18-6-4-5-11-27-18/h3-11,13,17H,1-2,12H2,(H,30,33)(H2,26,28,29)(H,27,31,34)/t17-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase Blk
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BLK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50524300
(LY2606368 | Prexasertib | US11564920, Example Prex...)Show SMILES COc1cccc(OCCCN)c1-c1cc(Nc2cnc(cn2)C#N)n[nH]1 Show InChI InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.560 | n/a | n/a | n/a | n/a | n/a | n/a |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled... |
Eur J Med Chem 173: 44-62 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.062 BindingDB Entry DOI: 10.7270/Q2H41VVK |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM50455061
(CHEMBL4211828 | US10696678, Example 65)Show SMILES CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)n5c4c3)nc2)CC1 Show InChI InChI=1S/C28H32F2N8/c1-17(2)37-10-8-36(9-11-37)16-19-5-6-24(31-14-19)33-28-32-15-22(30)26(35-28)20-12-21(29)27-23(13-20)38-18(3)4-7-25(38)34-27/h5-6,12-15,17-18H,4,7-11,16H2,1-3H3,(H,31,32,33,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Beijing University of Technology
Curated by ChEMBL
| Assay Description Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay |
Bioorg Med Chem Lett 28: 974-978 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.068 BindingDB Entry DOI: 10.7270/Q2BC4236 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM448932
(5-Fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydro-1H-b...)Show SMILES CC1(C)CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(CN3CCNCC3)cn2)ncc1F Show InChI InChI=1S/C26H28F2N8/c1-26(2)6-5-22-33-24-18(27)11-17(12-20(24)36(22)26)23-19(28)14-31-25(34-23)32-21-4-3-16(13-30-21)15-35-9-7-29-8-10-35/h3-4,11-14,29H,5-10,15H2,1-2H3,(H,30,31,32,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Beijing University of Technology
Curated by ChEMBL
| Assay Description Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay |
Bioorg Med Chem Lett 28: 974-978 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.068 BindingDB Entry DOI: 10.7270/Q2BC4236 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
East China University of Science & Technology
Curated by ChEMBL
| Assay Description Inhibition of BTK (unknown origin) by ELISA |
Bioorg Med Chem 27: 3390-3395 (2019)
Article DOI: 10.1016/j.bmc.2019.06.023 BindingDB Entry DOI: 10.7270/Q2WS8XNB |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Receptor tyrosine-protein kinase erbB-4
(Homo sapiens (Human)) | BDBM50455738
(CHEMBL4211949)Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 |r| Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human ErbB4 using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM50455057
(CHEMBL4215702 | US10696678, Example 20)Show SMILES CN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CC1 Show InChI InChI=1S/C27H30F2N8/c1-27(2)7-6-23-33-25-19(28)12-18(13-21(25)37(23)27)24-20(29)15-31-26(34-24)32-22-5-4-17(14-30-22)16-36-10-8-35(3)9-11-36/h4-5,12-15H,6-11,16H2,1-3H3,(H,30,31,32,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Beijing University of Technology
Curated by ChEMBL
| Assay Description Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay |
Bioorg Med Chem Lett 28: 974-978 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.068 BindingDB Entry DOI: 10.7270/Q2BC4236 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50276133
(CHEMBL4126630)Show SMILES CC(C)n1c(=O)n(-c2cccc(NC(=O)C=C)c2)c2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc2c1=O Show InChI InChI=1S/C30H34N8O3/c1-6-26(39)32-21-8-7-9-23(17-21)38-27-24(28(40)37(19(2)3)30(38)41)18-31-29(34-27)33-22-10-11-25(20(4)16-22)36-14-12-35(5)13-15-36/h6-11,16-19H,1,12-15H2,2-5H3,(H,32,39)(H,31,33,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
East China University of Science & Technology
Curated by ChEMBL
| Assay Description Inhibition of BTK (unknown origin) by ELISA |
Bioorg Med Chem 27: 3390-3395 (2019)
Article DOI: 10.1016/j.bmc.2019.06.023 BindingDB Entry DOI: 10.7270/Q2WS8XNB |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50455754
(CHEMBL4202814)Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12 |r| Show InChI InChI=1S/C26H20F3N7O2/c1-3-19(37)34-17-11-36-22(13(17)2)20(21-23(30)32-12-33-24(21)36)14-4-6-15(7-5-14)25(38)35-18-10-16(8-9-31-18)26(27,28)29/h3-10,12,17H,1-2,11H2,(H,34,37)(H2,30,32,33)(H,31,35,38)/t17-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50524337
(CHEMBL4451583)Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cnn(C)c1 Show InChI InChI=1S/C20H23N9O/c1-22-19-16(13-8-26-29(2)12-13)11-25-20(28-19)27-14-6-18(17(7-21)24-9-14)30-15-4-3-5-23-10-15/h6,8-9,11-12,15,23H,3-5,10H2,1-2H3,(H2,22,25,27,28) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.890 | n/a | n/a | n/a | n/a | n/a | n/a |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled... |
Eur J Med Chem 173: 44-62 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.062 BindingDB Entry DOI: 10.7270/Q2H41VVK |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 6
(Homo sapiens (Human)) | BDBM50455050
(CHEMBL4208172 | US10696678, Example 18 | US1135117...)Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CC1 Show InChI InChI=1S/C28H32F2N8/c1-4-36-9-11-37(12-10-36)17-18-5-6-23(31-15-18)33-27-32-16-21(30)25(35-27)19-13-20(29)26-22(14-19)38-24(34-26)7-8-28(38,2)3/h5-6,13-16H,4,7-12,17H2,1-3H3,(H,31,32,33,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Beijing University of Technology
Curated by ChEMBL
| Assay Description Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-G... |
Bioorg Med Chem Lett 28: 974-978 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.068 BindingDB Entry DOI: 10.7270/Q2BC4236 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM50455068
(CHEMBL4205645 | US10696678, Example 22)Show SMILES CCN1CCN(Cc2ccc(Nc3nccc(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CC1 Show InChI InChI=1S/C28H33FN8/c1-4-35-11-13-36(14-12-35)18-19-5-6-24(31-17-19)33-27-30-10-8-22(32-27)20-15-21(29)26-23(16-20)37-25(34-26)7-9-28(37,2)3/h5-6,8,10,15-17H,4,7,9,11-14,18H2,1-3H3,(H,30,31,32,33) | PDB MMDB
NCI pathway 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 |
Beijing University of Technology
Curated by ChEMBL
| Assay Description Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay |
Bioorg Med Chem Lett 28: 974-978 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.068 BindingDB Entry DOI: 10.7270/Q2BC4236 |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human EGFR using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50276096
(CHEMBL4125940)Show SMILES COc1cc(Nc2ncc3c(n2)n(-c2cccc(NC(=O)C=C)c2)c(=O)n(C(C)C)c3=O)ccc1N1CCN(C)CC1 Show InChI InChI=1S/C30H34N8O4/c1-6-26(39)32-20-8-7-9-22(16-20)38-27-23(28(40)37(19(2)3)30(38)41)18-31-29(34-27)33-21-10-11-24(25(17-21)42-5)36-14-12-35(4)13-15-36/h6-11,16-19H,1,12-15H2,2-5H3,(H,32,39)(H,31,33,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
East China University of Science & Technology
Curated by ChEMBL
| Assay Description Inhibition of BTK (unknown origin) by ELISA |
Bioorg Med Chem 27: 3390-3395 (2019)
Article DOI: 10.1016/j.bmc.2019.06.023 BindingDB Entry DOI: 10.7270/Q2WS8XNB |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50455738
(CHEMBL4211949)Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 |r| Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human EGFR using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50524333
(CHEMBL4470089)Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCN(C)CC3)c2)ncc1-c1cnn(C)c1 Show InChI InChI=1S/C21H25N9O/c1-23-20-17(14-10-26-30(3)13-14)12-25-21(28-20)27-15-8-19(18(9-22)24-11-15)31-16-4-6-29(2)7-5-16/h8,10-13,16H,4-7H2,1-3H3,(H2,23,25,27,28) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled... |
Eur J Med Chem 173: 44-62 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.062 BindingDB Entry DOI: 10.7270/Q2H41VVK |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50564078
(CHEMBL4791581)Show SMILES Cn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCNC4)nn23)c(n1)C(F)F |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubate... |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112092 BindingDB Entry DOI: 10.7270/Q2XK8K8H |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50524317
(CHEMBL4473680)Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccs1 Show InChI InChI=1S/C20H21N7OS/c1-22-19-15(18-5-3-7-29-18)12-25-20(27-19)26-13-8-17(16(9-21)24-10-13)28-14-4-2-6-23-11-14/h3,5,7-8,10,12,14,23H,2,4,6,11H2,1H3,(H2,22,25,26,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled... |
Eur J Med Chem 173: 44-62 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.062 BindingDB Entry DOI: 10.7270/Q2H41VVK |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase Tec
(Homo sapiens (Human)) | BDBM50455738
(CHEMBL4211949)Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 |r| Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human TEC using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human ErbB2 using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM50110183
(Abemaciclib | LY-2835219 | US10626107, Example LY2...)Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1 Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Beijing University of Technology
Curated by ChEMBL
| Assay Description Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay |
Bioorg Med Chem Lett 28: 974-978 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.068 BindingDB Entry DOI: 10.7270/Q2BC4236 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM50455051
(CHEMBL4210028 | US10696678, Example 24)Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3ccc4nc5CCC(C)(C)n5c4c3)nc2)CC1 Show InChI InChI=1S/C28H33FN8/c1-4-35-11-13-36(14-12-35)18-19-5-8-24(30-16-19)33-27-31-17-21(29)26(34-27)20-6-7-22-23(15-20)37-25(32-22)9-10-28(37,2)3/h5-8,15-17H,4,9-14,18H2,1-3H3,(H,30,31,33,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Beijing University of Technology
Curated by ChEMBL
| Assay Description Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay |
Bioorg Med Chem Lett 28: 974-978 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.068 BindingDB Entry DOI: 10.7270/Q2BC4236 |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50524316
(CHEMBL4455460)Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccc(s1)C(=O)OC Show InChI InChI=1S/C22H23N7O3S/c1-24-20-15(18-5-6-19(33-18)21(30)31-2)12-27-22(29-20)28-13-8-17(16(9-23)26-10-13)32-14-4-3-7-25-11-14/h5-6,8,10,12,14,25H,3-4,7,11H2,1-2H3,(H2,24,27,28,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled... |
Eur J Med Chem 173: 44-62 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.062 BindingDB Entry DOI: 10.7270/Q2H41VVK |
More data for this Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-4
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human ErbB4 using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM50110183
(Abemaciclib | LY-2835219 | US10626107, Example LY2...)Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1 Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Beijing University of Technology
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CDK4 (S4 to E303 residues)/Cyclin D1 (Q4 to I295 residues) expressed in sf9 cells using Rb prot... |
Bioorg Med Chem Lett 28: 974-978 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.068 BindingDB Entry DOI: 10.7270/Q2BC4236 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50524305
(CHEMBL4466510)Show InChI InChI=1S/C19H18N6OS/c20-8-16-17(26-15-3-1-5-21-12-15)7-14(11-22-16)25-19-23-9-13(10-24-19)18-4-2-6-27-18/h2,4,6-7,9-11,15,21H,1,3,5,12H2,(H,23,24,25) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD 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 |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled... |
Eur J Med Chem 173: 44-62 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.062 BindingDB Entry DOI: 10.7270/Q2H41VVK |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50455749
(CHEMBL4209773)Show SMILES CC#CC(=O)NC1Cn2c(C1=C)c(-c1ccc(Oc3ccccc3)cc1)c1c(N)ncnc21 Show InChI InChI=1S/C26H21N5O2/c1-3-7-21(32)30-20-14-31-24(16(20)2)22(23-25(27)28-15-29-26(23)31)17-10-12-19(13-11-17)33-18-8-5-4-6-9-18/h4-6,8-13,15,20H,2,14H2,1H3,(H,30,32)(H2,27,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50455744
(CHEMBL4217114)Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccc(F)cc4)cc3)c12 |r| Show InChI InChI=1S/C25H20FN5O2/c1-3-20(32)30-19-12-31-23(14(19)2)21(22-24(27)28-13-29-25(22)31)15-4-8-17(9-5-15)33-18-10-6-16(26)7-11-18/h3-11,13,19H,1-2,12H2,(H,30,32)(H2,27,28,29)/t19-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50053235
(CHEMBL3330232)Show SMILES COc1ccc2[nH]c(nc2c1)-c1c(N[C@H]2CCCNC2)c2cc(Cl)sc2[nH]c1=O |r| Show InChI InChI=1S/C20H20ClN5O2S/c1-28-11-4-5-13-14(7-11)25-18(24-13)16-17(23-10-3-2-6-22-9-10)12-8-15(21)29-20(12)26-19(16)27/h4-5,7-8,10,22H,2-3,6,9H2,1H3,(H,24,25)(H2,23,26,27)/t10-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay |
Bioorg Med Chem 22: 4882-92 (2014)
Article DOI: 10.1016/j.bmc.2014.06.044 BindingDB Entry DOI: 10.7270/Q2TM7CRB |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50524301
(CHEMBL4562902)Show SMILES CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)c2)ncc1-c1cnn(C)c1 |r| Show InChI InChI=1S/C19H21N9O/c1-21-18-15(12-7-25-28(2)11-12)10-24-19(27-18)26-13-5-17(16(6-20)23-8-13)29-14-3-4-22-9-14/h5,7-8,10-11,14,22H,3-4,9H2,1-2H3,(H2,21,24,26,27)/t14-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled... |
Eur J Med Chem 173: 44-62 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.062 BindingDB Entry DOI: 10.7270/Q2H41VVK |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 6
(Homo sapiens (Human)) | BDBM50455074
(CHEMBL4217694 | US10696678, Example 67)Show SMILES CCC1CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(CN3CCN(C)CC3)cn2)ncc1F Show InChI InChI=1S/C27H30F2N8/c1-3-19-5-7-24-33-26-20(28)12-18(13-22(26)37(19)24)25-21(29)15-31-27(34-25)32-23-6-4-17(14-30-23)16-36-10-8-35(2)9-11-36/h4,6,12-15,19H,3,5,7-11,16H2,1-2H3,(H,30,31,32,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Beijing University of Technology
Curated by ChEMBL
| Assay Description Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-G... |
Bioorg Med Chem Lett 28: 974-978 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.068 BindingDB Entry DOI: 10.7270/Q2BC4236 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50455738
(CHEMBL4211949)Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 |r| Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human TXK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50130689
(CHEMBL3634506 | US10329294, Example 91)Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(n1)C(F)F |r| Show InChI InChI=1S/C17H20F2N8O/c1-26-9-12(14(25-26)15(18)19)23-17(28)11-8-21-27-6-4-13(24-16(11)27)22-10-3-2-5-20-7-10/h4,6,8-10,15,20H,2-3,5,7H2,1H3,(H,22,24)(H,23,28)/t10-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubate... |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112092 BindingDB Entry DOI: 10.7270/Q2XK8K8H |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50524302
(CHEMBL4443253)Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccco1 Show InChI InChI=1S/C20H21N7O2/c1-22-19-15(17-5-3-7-28-17)12-25-20(27-19)26-13-8-18(16(9-21)24-10-13)29-14-4-2-6-23-11-14/h3,5,7-8,10,12,14,23H,2,4,6,11H2,1H3,(H2,22,25,26,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled... |
Eur J Med Chem 173: 44-62 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.062 BindingDB Entry DOI: 10.7270/Q2H41VVK |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM50524322
(CHEMBL4587139)Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccccc1 Show InChI InChI=1S/C22H23N7O/c1-24-21-18(15-6-3-2-4-7-15)14-27-22(29-21)28-16-10-20(19(11-23)26-12-16)30-17-8-5-9-25-13-17/h2-4,6-7,10,12,14,17,25H,5,8-9,13H2,1H3,(H2,24,27,28,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled... |
Eur J Med Chem 173: 44-62 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.062 BindingDB Entry DOI: 10.7270/Q2H41VVK |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50455739
(CHEMBL4217006)Show SMILES Nc1ncnc2n3CC(NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50455747
(CHEMBL4214872 | US10829491, Compound S2)Show SMILES Nc1ncnc2n3C[C@H](CCc3c(-c3ccc(Oc4ccccc4)cc3)c12)NC(=O)C=C |r| Show InChI InChI=1S/C25H23N5O2/c1-2-21(31)29-17-10-13-20-22(23-24(26)27-15-28-25(23)30(20)14-17)16-8-11-19(12-9-16)32-18-6-4-3-5-7-18/h2-9,11-12,15,17H,1,10,13-14H2,(H,29,31)(H2,26,27,28)/t17-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human TXK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50455748
(CHEMBL4211579 | US10829491, Compound S1)Show SMILES Nc1ncnc2n3C[C@@H](CCc3c(-c3ccc(Oc4ccccc4)cc3)c12)NC(=O)C=C |r| Show InChI InChI=1S/C25H23N5O2/c1-2-21(31)29-17-10-13-20-22(23-24(26)27-15-28-25(23)30(20)14-17)16-8-11-19(12-9-16)32-18-6-4-3-5-7-18/h2-9,11-12,15,17H,1,10,13-14H2,(H,29,31)(H2,26,27,28)/t17-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50455740
(CHEMBL4208616)Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(cc3)C(=O)NCc3ccccn3)c12 |r| Show InChI InChI=1S/C26H23N7O2/c1-3-20(34)32-19-13-33-23(15(19)2)21(22-24(27)30-14-31-25(22)33)16-7-9-17(10-8-16)26(35)29-12-18-6-4-5-11-28-18/h3-11,14,19H,1-2,12-13H2,(H,29,35)(H,32,34)(H2,27,30,31)/t19-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
J Med Chem 61: 4608-4627 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00441 BindingDB Entry DOI: 10.7270/Q2B85BRC |
More data for this Ligand-Target Pair | |