Found 335 hits with Last Name = 'kondru' and Initial = 'r' 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 |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50394918
(CHEMBL2165504)Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1)C(N)=O Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-9-7-33(8-10-35)16-17-15-21-23(38-17)25(34-11-13-37-14-12-34)32-24(31-21)22-18-5-6-30-20(18)4-3-19(22)28/h3-6,15,30H,7-14,16H2,1-2H3,(H2,29,36) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 6.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins |
J Med Chem 55: 5887-900 (2012)
Article DOI: 10.1021/jm3003747 BindingDB Entry DOI: 10.7270/Q2V125XN |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50394917
(CHEMBL2165505)Show SMILES Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN4CCOC[C@H]4C3)cc2n1 |r| Show InChI InChI=1S/C26H29FN6O2S/c27-20-1-2-21-19(3-4-28-21)23(20)25-29-22-13-18(15-31-5-6-32-7-12-35-16-17(32)14-31)36-24(22)26(30-25)33-8-10-34-11-9-33/h1-4,13,17,28H,5-12,14-16H2/t17-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 7.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins |
J Med Chem 55: 5887-900 (2012)
Article DOI: 10.1021/jm3003747 BindingDB Entry DOI: 10.7270/Q2V125XN |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122417
(US8729078, I-27)Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cc4)S(C)(=O)=O)n3)c2=O)c1 Show InChI InChI=1S/C30H29FN6O5S/c1-30(2,3)18-12-17-14-33-37(29(40)26(17)23(31)13-18)25-7-5-6-24(22(25)16-38)36-15-21(27(32)39)28(35-36)34-19-8-10-20(11-9-19)43(4,41)42/h5-15,38H,16H2,1-4H3,(H2,32,39)(H,34,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.0900 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122415
(US8729078, I-25)Show SMILES CN1CCn2nc(Nc3nn(cc3C(N)=O)-c3cccc(c3CO)-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)cc2C1 Show InChI InChI=1S/C30H32FN9O3/c1-30(2,3)18-10-17-13-33-40(29(43)26(17)22(31)11-18)24-7-5-6-23(21(24)16-41)39-15-20(27(32)42)28(36-39)34-25-12-19-14-37(4)8-9-38(19)35-25/h5-7,10-13,15,41H,8-9,14,16H2,1-4H3,(H2,32,42)(H,34,35,36) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.0900 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122442
(US8729078, I-53)Show SMILES CC(=O)c1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)cc1 Show InChI InChI=1S/C31H30N6O4/c1-18(39)19-8-11-22(12-9-19)34-29-24(28(32)40)16-36(35-29)26-6-5-7-27(25(26)17-38)37-30(41)23-13-10-21(31(2,3)4)14-20(23)15-33-37/h5-16,38H,17H2,1-4H3,(H2,32,40)(H,34,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.120 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122428
(US8729078, I-38)Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cn4)S(C)(=O)=O)n3)c2=O)c1 Show InChI InChI=1S/C29H28FN7O5S/c1-29(2,3)17-10-16-12-33-37(28(40)25(16)21(30)11-17)23-7-5-6-22(20(23)15-38)36-14-19(26(31)39)27(35-36)34-24-9-8-18(13-32-24)43(4,41)42/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.170 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122429
(US8729078, I-39)Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cn4)C#N)n3)c2=O)c1 Show InChI InChI=1S/C29H25FN8O3/c1-29(2,3)18-9-17-13-34-38(28(41)25(17)21(30)10-18)23-6-4-5-22(20(23)15-39)37-14-19(26(32)40)27(36-37)35-24-8-7-16(11-31)12-33-24/h4-10,12-14,39H,15H2,1-3H3,(H2,32,40)(H,33,35,36) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122414
(US8729078, I-24)Show SMILES CC(C)(CN1CCC1)Oc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1 Show InChI InChI=1S/C35H39FN8O4/c1-34(2,3)22-14-21-16-39-44(33(47)30(21)26(36)15-22)28-9-6-8-27(25(28)19-45)43-18-24(31(37)46)32(41-43)40-29-11-10-23(17-38-29)48-35(4,5)20-42-12-7-13-42/h6,8-11,14-18,45H,7,12-13,19-20H2,1-5H3,(H2,37,46)(H,38,40,41) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122418
(US8729078, I-28)Show SMILES Cn1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)n1 Show InChI InChI=1S/C27H27FN8O3/c1-27(2,3)16-10-15-12-30-36(26(39)23(15)19(28)11-16)21-7-5-6-20(18(21)14-37)35-13-17(24(29)38)25(33-35)31-22-8-9-34(4)32-22/h5-13,37H,14H2,1-4H3,(H2,29,38)(H,31,32,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.220 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122423
(US8729078, I-33)Show SMILES Cc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1 Show InChI InChI=1S/C29H28FN7O3/c1-16-8-9-24(32-12-16)34-27-19(26(31)39)14-36(35-27)22-6-5-7-23(20(22)15-38)37-28(40)25-17(13-33-37)10-18(11-21(25)30)29(2,3)4/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.240 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122420
(US8729078, I-30)Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(F)cn4)n3)c2=O)c1 Show InChI InChI=1S/C28H25F2N7O3/c1-28(2,3)16-9-15-11-33-37(27(40)24(15)20(30)10-16)22-6-4-5-21(19(22)14-38)36-13-18(25(31)39)26(35-36)34-23-8-7-17(29)12-32-23/h4-13,38H,14H2,1-3H3,(H2,31,39)(H,32,34,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.240 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122421
(US8729078, I-31)Show SMILES Cc1cc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nn1C Show InChI InChI=1S/C28H29FN8O3/c1-15-9-23(33-35(15)5)32-26-18(25(30)39)13-36(34-26)21-7-6-8-22(19(21)14-38)37-27(40)24-16(12-31-37)10-17(11-20(24)29)28(2,3)4/h6-13,38H,14H2,1-5H3,(H2,30,39)(H,32,33,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.290 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122413
(US8729078, I-23)Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(Cl)cn4)n3)c2=O)c1 Show InChI InChI=1S/C28H25ClFN7O3/c1-28(2,3)16-9-15-11-33-37(27(40)24(15)20(30)10-16)22-6-4-5-21(19(22)14-38)36-13-18(25(31)39)26(35-36)34-23-8-7-17(29)12-32-23/h4-13,38H,14H2,1-3H3,(H2,31,39)(H,32,34,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.290 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50388189
(CHEMBL2057918)Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)nc1 Show InChI InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description Competitive inhibition of BTK by TR-FRET based competitive assay |
J Med Chem 55: 4539-50 (2012)
Article DOI: 10.1021/jm300035p BindingDB Entry DOI: 10.7270/Q27H1KMF |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122416
(US8729078, I-26)Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccccn4)n3)c2=O)c1 Show InChI InChI=1S/C28H26FN7O3/c1-28(2,3)17-11-16-13-32-36(27(39)24(16)20(29)12-17)22-8-6-7-21(19(22)15-37)35-14-18(25(30)38)26(34-35)33-23-9-4-5-10-31-23/h4-14,37H,15H2,1-3H3,(H2,30,38)(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
| US Patent
| n/a | n/a | 0.360 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122444
(US8729078, I-55)Show SMILES CN(C)Cc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)nc1 Show InChI InChI=1S/C31H34N8O3/c1-31(2,3)21-10-11-22-20(13-21)15-34-39(30(22)42)26-8-6-7-25(24(26)18-40)38-17-23(28(32)41)29(36-38)35-27-12-9-19(14-33-27)16-37(4)5/h6-15,17,40H,16,18H2,1-5H3,(H2,32,41)(H,33,35,36) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.390 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122419
(US8729078, I-29)Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4cnccn4)n3)c2=O)c1 Show InChI InChI=1S/C27H25FN8O3/c1-27(2,3)16-9-15-11-32-36(26(39)23(15)19(28)10-16)21-6-4-5-20(18(21)14-37)35-13-17(24(29)38)25(34-35)33-22-12-30-7-8-31-22/h4-13,37H,14H2,1-3H3,(H2,29,38)(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
| US Patent
| n/a | n/a | 0.430 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50394916
(CHEMBL2165506)Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cc(F)cc3[nH]ccc23)CC1)C(N)=O Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-7-5-33(6-8-35)16-18-15-22-23(38-18)25(34-9-11-37-12-10-34)32-24(31-22)20-13-17(28)14-21-19(20)3-4-30-21/h3-4,13-15,30H,5-12,16H2,1-2H3,(H2,29,36) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.480 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay |
J Med Chem 55: 5887-900 (2012)
Article DOI: 10.1021/jm3003747 BindingDB Entry DOI: 10.7270/Q2V125XN |
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 |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description Inhibition of BLK |
J Med Chem 55: 4539-50 (2012)
Article DOI: 10.1021/jm300035p BindingDB Entry DOI: 10.7270/Q27H1KMF |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122424
(US8729078, I-34)Show SMILES Cc1cc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)nn1C Show InChI InChI=1S/C28H30N8O3/c1-16-11-24(32-34(16)5)31-26-20(25(29)38)14-35(33-26)22-7-6-8-23(21(22)15-37)36-27(39)19-10-9-18(28(2,3)4)12-17(19)13-30-36/h6-14,37H,15H2,1-5H3,(H2,29,38)(H,31,32,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.510 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122425
(US8729078, I-35)Show SMILES CC(C)(C)c1ccc2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(F)cn4)n3)c2=O)c1 Show InChI InChI=1S/C28H26FN7O3/c1-28(2,3)17-7-9-19-16(11-17)12-32-36(27(19)39)23-6-4-5-22(21(23)15-37)35-14-20(25(30)38)26(34-35)33-24-10-8-18(29)13-31-24/h4-14,37H,15H2,1-3H3,(H2,30,38)(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
| US Patent
| n/a | n/a | 0.560 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122422
(US8729078, I-32)Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cn4)C(F)(F)F)n3)c2=O)c1 Show InChI InChI=1S/C29H25F4N7O3/c1-28(2,3)17-9-15-11-36-40(27(43)24(15)20(30)10-17)22-6-4-5-21(19(22)14-41)39-13-18(25(34)42)26(38-39)37-23-8-7-16(12-35-23)29(31,32)33/h4-13,41H,14H2,1-3H3,(H2,34,42)(H,35,37,38) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.570 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50392144
(CHEMBL2152774)Show SMILES CC(C)(O)C1CCN(Cc2nc3c(nc(nc3s2)-c2c(F)ccc3[nH]ccc23)N2CCOCC2)CC1 Show InChI InChI=1S/C26H31FN6O2S/c1-26(2,34)16-6-9-32(10-7-16)15-20-29-22-24(33-11-13-35-14-12-33)30-23(31-25(22)36-20)21-17-5-8-28-19(17)4-3-18(21)27/h3-5,8,16,28,34H,6-7,9-15H2,1-2H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL 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 |
Genentech
Curated by ChEMBL
| Assay Description Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay |
Bioorg Med Chem Lett 22: 4296-302 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.027 BindingDB Entry DOI: 10.7270/Q2HM59J8 |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50394910
(CHEMBL2165512)Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cncc3[nH]ccc23)CC1)C(N)=O Show InChI InChI=1S/C26H32N8O2S/c1-26(2,25(27)35)34-7-5-32(6-8-34)16-17-13-20-22(37-17)24(33-9-11-36-12-10-33)31-23(30-20)19-14-28-15-21-18(19)3-4-29-21/h3-4,13-15,29H,5-12,16H2,1-2H3,(H2,27,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.670 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay |
J Med Chem 55: 5887-900 (2012)
Article DOI: 10.1021/jm3003747 BindingDB Entry DOI: 10.7270/Q2V125XN |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50388185
(CHEMBL2057919)Show SMILES Cc1c(cccc1-n1cnc2ccc(F)cc2c1=O)-c1ccc(C(N)=O)c2[nH]c3cc(ccc3c12)C(O)CO Show InChI InChI=1S/C30H23FN4O4/c1-15-18(3-2-4-25(15)35-14-33-23-10-6-17(31)12-22(23)30(35)39)19-8-9-21(29(32)38)28-27(19)20-7-5-16(26(37)13-36)11-24(20)34-28/h2-12,14,26,34,36-37H,13H2,1H3,(H2,32,38) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description Inhibition of human BTK by enzymatic assay |
J Med Chem 55: 4539-50 (2012)
Article DOI: 10.1021/jm300035p BindingDB Entry DOI: 10.7270/Q27H1KMF |
More data for this Ligand-Target Pair | |
Cytoplasmic tyrosine-protein kinase BMX
(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 antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description Inhibition of BMX |
J Med Chem 55: 4539-50 (2012)
Article DOI: 10.1021/jm300035p BindingDB Entry DOI: 10.7270/Q27H1KMF |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM205093
(US9556147, 2)Show SMILES CN1CCC[C@H]1c1ccc(Nc2cc-3c(CC(O)Cc4c-3cccc4-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)n(C)c2=O)nc1 |r| Show InChI InChI=1S/C37H39FN6O3/c1-37(2,3)23-14-22-20-40-44(36(47)34(22)28(38)15-23)31-9-6-8-25-26(31)16-24(45)17-32-27(25)18-29(35(46)43(32)5)41-33-12-11-21(19-39-33)30-10-7-13-42(30)4/h6,8-9,11-12,14-15,18-20,24,30,45H,7,10,13,16-17H2,1-5H3,(H,39,41)/t24?,30-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| US Patent
| n/a | n/a | 0.820 | n/a | n/a | n/a | n/a | 7.2 | n/a |
HOFFMANN-LA INC.
US Patent
| Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src... |
US Patent US9556147 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FP9 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122426
(US8729078, I-36)Show SMILES CC(C)(C)c1ccc2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4cnccn4)n3)c2=O)c1 Show InChI InChI=1S/C27H26N8O3/c1-27(2,3)17-7-8-18-16(11-17)12-31-35(26(18)38)22-6-4-5-21(20(22)15-36)34-14-19(24(28)37)25(33-34)32-23-13-29-9-10-30-23/h4-14,36H,15H2,1-3H3,(H2,28,37)(H,30,32,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.830 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM205094
(US9556147, 3)Show SMILES Cn1c2C[C@@H](O)Cc3c(cccc3-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)-c2cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O |r| Show InChI InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)/t24-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB US Patent
| n/a | n/a | 0.910 | n/a | n/a | n/a | n/a | 7.2 | n/a |
HOFFMANN-LA INC.
US Patent
| Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src... |
US Patent US9556147 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FP9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM205082
(US9556147, 1)Show SMILES Cn1c2CC(O)Cc3c(cccc3-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)-c2cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O Show InChI InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB US Patent
| n/a | n/a | 0.920 | n/a | n/a | n/a | n/a | 7.2 | n/a |
HOFFMANN-LA INC.
US Patent
| Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src... |
US Patent US9556147 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FP9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122443
(US8729078, I-54)Show SMILES CC(C)(C)c1ccc2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccccn4)n3)c2=O)c1 Show InChI InChI=1S/C28H27N7O3/c1-28(2,3)18-10-11-19-17(13-18)14-31-35(27(19)38)23-8-6-7-22(21(23)16-36)34-15-20(25(29)37)26(33-34)32-24-9-4-5-12-30-24/h4-15,36H,16H2,1-3H3,(H2,29,37)(H,30,32,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 0.950 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50396630
(CHEMBL2171946)Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(CC3)C(C)(C)O)sc2n1 Show InChI InChI=1S/C27H35N7O2S/c1-4-21-28-19-7-5-6-8-20(19)34(21)26-30-24(33-13-15-36-16-14-33)23-25(31-26)37-22(29-23)17-32-11-9-18(10-12-32)27(2,3)35/h5-8,18,35H,4,9-17H2,1-3H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay |
J Med Chem 55: 7686-95 (2012)
Article DOI: 10.1021/jm300717c BindingDB Entry DOI: 10.7270/Q2DB8302 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM205094
(US9556147, 3)Show SMILES Cn1c2C[C@@H](O)Cc3c(cccc3-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)-c2cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O |r| Show InChI InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)/t24-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description Inhibition of Kinase Tracer 178 binding to biotinylated-BTK (unknown origin) measured after 18 to 24 hrs by Europium-labeled Streptavidin conjugate b... |
Bioorg Med Chem Lett 29: 1074-1078 (2019)
Article DOI: 10.1016/j.bmcl.2019.03.001 BindingDB Entry DOI: 10.7270/Q21G0QJM |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50505177
(CHEMBL4117175)Show SMILES Cn1nc(cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O)-c1cccc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C Show InChI InChI=1S/C34H34FN7O5/c1-34(2,3)22-14-21-18-37-42(33(46)30(21)25(35)15-22)28-7-5-6-23(24(28)19-43)26-16-27(32(45)40(4)39-26)38-29-9-8-20(17-36-29)31(44)41-10-12-47-13-11-41/h5-9,14-18,43H,10-13,19H2,1-4H3,(H,36,38) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description Inhibition of Kinase Tracer 178 binding to biotinylated-BTK (unknown origin) measured after 18 to 24 hrs by Europium-labeled Streptavidin conjugate b... |
Bioorg Med Chem Lett 29: 1074-1078 (2019)
Article DOI: 10.1016/j.bmcl.2019.03.001 BindingDB Entry DOI: 10.7270/Q21G0QJM |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM205082
(US9556147, 1)Show SMILES Cn1c2CC(O)Cc3c(cccc3-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)-c2cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O Show InChI InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description Inhibition of Kinase Tracer 178 binding to biotinylated-BTK (unknown origin) measured after 18 to 24 hrs by Europium-labeled Streptavidin conjugate b... |
Bioorg Med Chem Lett 29: 1074-1078 (2019)
Article DOI: 10.1016/j.bmcl.2019.03.001 BindingDB Entry DOI: 10.7270/Q21G0QJM |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50396629
(CHEMBL2171940)Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(CC3)C(C)(C)C)n(C)c2n1 Show InChI InChI=1S/C28H39N9O/c1-6-22-29-20-9-7-8-10-21(20)37(22)27-31-25-24(26(32-27)35-15-17-38-18-16-35)30-23(33(25)5)19-34-11-13-36(14-12-34)28(2,3)4/h7-10H,6,11-19H2,1-5H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay |
J Med Chem 55: 7686-95 (2012)
Article DOI: 10.1021/jm300717c BindingDB Entry DOI: 10.7270/Q2DB8302 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50388190
(CHEMBL2057923)Show SMILES Nc1[nH]nc2cc(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C25H18N4O3/c26-24-22-21(28-29-24)14-20(15-6-8-17(9-7-15)25(30)31)27-23(22)16-10-12-19(13-11-16)32-18-4-2-1-3-5-18/h1-14H,(H,30,31)(H3,26,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description Inhibition of human BTK by enzymatic assay |
J Med Chem 55: 4539-50 (2012)
Article DOI: 10.1021/jm300035p BindingDB Entry DOI: 10.7270/Q27H1KMF |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50394913
(CHEMBL2165509)Show SMILES Cc1cc2c(cccc2[nH]1)-c1nc(N2CCOCC2)c2sc(CN3CCN(CC3)C(C)(C)C(N)=O)cc2n1 Show InChI InChI=1S/C28H35N7O2S/c1-18-15-21-20(5-4-6-22(21)30-18)25-31-23-16-19(38-24(23)26(32-25)34-11-13-37-14-12-34)17-33-7-9-35(10-8-33)28(2,3)27(29)36/h4-6,15-16,30H,7-14,17H2,1-3H3,(H2,29,36) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay |
J Med Chem 55: 5887-900 (2012)
Article DOI: 10.1021/jm3003747 BindingDB Entry DOI: 10.7270/Q2V125XN |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM122427
(US8729078, I-37)Show SMILES Cc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)nc1 Show InChI InChI=1S/C29H29N7O3/c1-17-8-11-25(31-13-17)33-27-21(26(30)38)15-35(34-27)23-6-5-7-24(22(23)16-37)36-28(39)20-10-9-19(29(2,3)4)12-18(20)14-32-36/h5-15,37H,16H2,1-4H3,(H2,30,38)(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
| US Patent
| n/a | n/a | 1.13 | n/a | n/a | n/a | n/a | 7.2 | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a... |
US Patent US8729078 (2014)
BindingDB Entry DOI: 10.7270/Q2W66JGX |
More data for this Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50329256
(4,6-dimethyl-5-((3aR,6aS)-5-(3-(1-(methylsulfonyl)...)Show SMILES Cc1cc(nc(C)c1C(=O)N1C[C@@H]2CN(CCC(C3CCN(CC3)S(C)(=O)=O)c3ccccc3)C[C@@H]2C1)C#N |r| Show InChI InChI=1S/C30H39N5O3S/c1-21-15-27(16-31)32-22(2)29(21)30(36)34-19-25-17-33(18-26(25)20-34)12-11-28(23-7-5-4-6-8-23)24-9-13-35(14-10-24)39(3,37)38/h4-8,15,24-26,28H,9-14,17-20H2,1-3H3/t25-,26+,28? | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description Inhibition of CCR5 by cell-cell fusion inhibition assay |
Bioorg Med Chem Lett 20: 6802-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.118 BindingDB Entry DOI: 10.7270/Q29G5N1F |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM205095
(US9556147, 4)Show SMILES Cn1c2C[C@H](O)Cc3c(cccc3-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)-c2cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O |r| Show InChI InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)/t24-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| US Patent
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | 7.2 | n/a |
HOFFMANN-LA INC.
US Patent
| Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src... |
US Patent US9556147 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FP9 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM205095
(US9556147, 4)Show SMILES Cn1c2C[C@H](O)Cc3c(cccc3-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)-c2cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O |r| Show InChI InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)/t24-/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 | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description Inhibition of Kinase Tracer 178 binding to biotinylated-BTK (unknown origin) measured after 18 to 24 hrs by Europium-labeled Streptavidin conjugate b... |
Bioorg Med Chem Lett 29: 1074-1078 (2019)
Article DOI: 10.1016/j.bmcl.2019.03.001 BindingDB Entry DOI: 10.7270/Q21G0QJM |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50394920
(CHEMBL2165672)Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)CC1 Show InChI InChI=1S/C24H28N6O3S2/c1-35(31,32)30-9-7-28(8-10-30)16-17-15-21-22(34-17)24(29-11-13-33-14-12-29)27-23(26-21)19-3-2-4-20-18(19)5-6-25-20/h2-6,15,25H,7-14,16H2,1H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay |
J Med Chem 55: 5887-900 (2012)
Article DOI: 10.1021/jm3003747 BindingDB Entry DOI: 10.7270/Q2V125XN |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50394921
(CHEMBL2165671)Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)CC1)C(N)=O Show InChI InChI=1S/C27H33N7O2S/c1-27(2,26(28)35)34-10-8-32(9-11-34)17-18-16-22-23(37-18)25(33-12-14-36-15-13-33)31-24(30-22)20-4-3-5-21-19(20)6-7-29-21/h3-7,16,29H,8-15,17H2,1-2H3,(H2,28,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay |
J Med Chem 55: 5887-900 (2012)
Article DOI: 10.1021/jm3003747 BindingDB Entry DOI: 10.7270/Q2V125XN |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50394908
(CHEMBL2165666)Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1 Show InChI InChI=1S/C26H31FN6OS/c1-31(2)17-6-9-32(10-7-17)16-18-15-22-24(35-18)26(33-11-13-34-14-12-33)30-25(29-22)23-19-5-8-28-21(19)4-3-20(23)27/h3-5,8,15,17,28H,6-7,9-14,16H2,1-2H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay |
J Med Chem 55: 5887-900 (2012)
Article DOI: 10.1021/jm3003747 BindingDB Entry DOI: 10.7270/Q2V125XN |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50392145
(CHEMBL2152775)Show SMILES CC(C)(O)C1CCN(Cc2nc3nc(nc(N4CCOCC4)c3[nH]2)-c2c(F)ccc3[nH]ccc23)CC1 Show InChI InChI=1S/C26H32FN7O2/c1-26(2,35)16-6-9-33(10-7-16)15-20-29-22-24(30-20)31-23(32-25(22)34-11-13-36-14-12-34)21-17-5-8-28-19(17)4-3-18(21)27/h3-5,8,16,28,35H,6-7,9-15H2,1-2H3,(H,29,30,31,32) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay |
Bioorg Med Chem Lett 22: 4296-302 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.027 BindingDB Entry DOI: 10.7270/Q2HM59J8 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357333
(CHEMBL1916891)Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1F)nc(Nc1ccccc1C)c1cncn21 Show InChI InChI=1S/C24H25FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b10-7+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.93 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description Inhibition of human BTK by enzymatic assay |
J Med Chem 55: 4539-50 (2012)
Article DOI: 10.1021/jm300035p BindingDB Entry DOI: 10.7270/Q27H1KMF |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50388181
(CHEMBL2057913)Show SMILES COc1cc(ccc1Oc1ccc(Cl)c(Cl)c1)-c1c(Cl)c(C2CCCN(C2)C(=O)C=C)n2ncnc(N)c12 Show InChI InChI=1S/C27H24Cl3N5O3/c1-3-22(36)34-10-4-5-16(13-34)25-24(30)23(26-27(31)32-14-33-35(25)26)15-6-9-20(21(11-15)37-2)38-17-7-8-18(28)19(29)12-17/h3,6-9,11-12,14,16H,1,4-5,10,13H2,2H3,(H2,31,32,33) | PDB MMDB
NCI pathway 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 |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description Inhibition of human BTK by enzymatic assay |
J Med Chem 55: 4539-50 (2012)
Article DOI: 10.1021/jm300035p BindingDB Entry DOI: 10.7270/Q27H1KMF |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50396628
(CHEMBL2171944)Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(CC3)C(C)(C)O)n(C)c2n1 Show InChI InChI=1S/C28H38N8O2/c1-5-22-29-20-8-6-7-9-21(20)36(22)27-31-25-24(26(32-27)35-14-16-38-17-15-35)30-23(33(25)4)18-34-12-10-19(11-13-34)28(2,3)37/h6-9,19,37H,5,10-18H2,1-4H3 | PDB MMDB
NCI pathway 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 |
Genentech
Curated by ChEMBL
| Assay Description Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay |
J Med Chem 55: 7686-95 (2012)
Article DOI: 10.1021/jm300717c BindingDB Entry DOI: 10.7270/Q2DB8302 |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50396633
(CHEMBL2171952)Show SMILES CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(CC3)C(C)(C)O)n(C)c2n1 Show InChI InChI=1S/C29H40N8O2/c1-19(2)25-30-21-8-6-7-9-22(21)37(25)28-32-26-24(27(33-28)36-14-16-39-17-15-36)31-23(34(26)5)18-35-12-10-20(11-13-35)29(3,4)38/h6-9,19-20,38H,10-18H2,1-5H3 | PDB MMDB
NCI pathway 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 |
Genentech
Curated by ChEMBL
| Assay Description Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay |
J Med Chem 55: 7686-95 (2012)
Article DOI: 10.1021/jm300717c BindingDB Entry DOI: 10.7270/Q2DB8302 |
More data for this Ligand-Target Pair | |