Found 1332 hits with Last Name = 'meyer' and Initial = 'i' 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 |
Indoleamine 2,3-dioxygenase 1
(Homo sapiens (Human)) | BDBM50604026
(CHEMBL5192384)Show SMILES CC(C)(O)c1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C(F)(F)F | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01670 BindingDB Entry DOI: 10.7270/Q2VH5SX2 |
More data for this Ligand-Target Pair | |
Indoleamine 2,3-dioxygenase 1
(Homo sapiens (Human)) | BDBM50604023
(CHEMBL5192977)Show SMILES OCc1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C(F)(F)F | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01670 BindingDB Entry DOI: 10.7270/Q2VH5SX2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Coagulation factor IX
(Homo sapiens (Human)) | BDBM50125977
(CHEMBL3627897)Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 9.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1... |
J Med Chem 59: 1818-29 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8 |
More data for this Ligand-Target Pair | |
Coagulation factor IX
(Homo sapiens (Human)) | BDBM50151405
(CHEMBL3775211 | US10189819, Example 79)Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2cc(F)c3[nH]c(C)nc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H20Cl2F2N6O/c1-13-32-12-36(35-13)18-9-20(27)24(21(28)10-18)26(37)31-11-19(15-4-3-5-17(29)6-15)16-7-22(30)25-23(8-16)33-14(2)34-25/h3-10,12,19H,11H2,1-2H3,(H,31,37)(H,33,34)/t19-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1... |
J Med Chem 59: 1818-29 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8 |
More data for this Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50125977
(CHEMBL3627897)Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of human factor 10a using n-Acetyl-KPR-AFC as substrate preinubated for 30 mins followed by substrate addition measured after 1 hr by fluo... |
J Med Chem 59: 1818-29 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8 |
More data for this Ligand-Target Pair | |
Indoleamine 2,3-dioxygenase 1
(Homo sapiens (Human)) | BDBM50604021
(CHEMBL5207194)Show SMILES Cc1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C1CC1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01670 BindingDB Entry DOI: 10.7270/Q2VH5SX2 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50560327
(CHEMBL4749037)Show SMILES [H][C@]12COC(=O)N1C[C@@H](CC2)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| | 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 | 0.0830 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390 BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Indoleamine 2,3-dioxygenase 1
(Homo sapiens (Human)) | BDBM50538503
(CHEMBL4645108)Show SMILES Fc1ccc(NC(=O)C2(COC2)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 Show InChI InChI=1S/C23H18ClFN2O3/c24-17-3-1-2-15(12-17)21(28)26-19-8-4-16(5-9-19)23(13-30-14-23)22(29)27-20-10-6-18(25)7-11-20/h1-12H,13-14H2,(H,26,28)(H,27,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01670 BindingDB Entry DOI: 10.7270/Q2VH5SX2 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM267873
(4-(8-amino-3-{(3R)-1-[(3-methyloxetan-3-yl)carbony...)Show SMILES CC(=O)N1CCC[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23F4N7O2/c1-14(38)36-9-2-3-16(13-36)24-35-21(22-23(31)33-8-10-37(22)24)18-5-4-15(11-19(18)27)25(39)34-20-12-17(6-7-32-20)26(28,29)30/h4-8,10-12,16H,2-3,9,13H2,1H3,(H2,31,33)(H,32,34,39)/t16-/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 | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Early Development and Discovery Sciences, MRL, Merck& Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. Electronic address: sobhana.babu.boga@merck.com.
Curated by ChEMBL
| Assay Description Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as s... |
Bioorg Med Chem Lett 27: 3939-3943 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.040 BindingDB Entry DOI: 10.7270/Q2959M2W |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM288531
((1R,3R,5S,6r)-3-[8- amino-1-(4-{[4- (trifluorometh...)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1C[C@H]2[C@@H](C1)[C@@H]2C(O)=O |r| Show InChI InChI=1S/C26H21F3N6O3/c27-26(28,29)15-5-6-31-18(11-15)33-24(36)13-3-1-12(2-4-13)20-21-22(30)32-7-8-35(21)23(34-20)14-9-16-17(10-14)19(16)25(37)38/h1-8,11,14,16-17,19H,9-10H2,(H2,30,32)(H,37,38)(H,31,33,36)/t14-,16+,17-,19- | 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 | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079 BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50233382
(CHEMBL4074833)Show SMILES C[C@@]1(CCC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r| Show InChI InChI=1S/C28H27F3N6O3/c1-26(9-3-10-27(2,15-26)25(39)40)24-36-20(21-22(32)34-12-13-37(21)24)16-4-6-17(7-5-16)23(38)35-19-14-18(8-11-33-19)28(29,30)31/h4-8,11-14H,3,9-10,15H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t26-,27+/m1/s1 | 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 | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079 BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM288463
(4-(8-amino-1-(2- fluoro-4-((4- (trifluoromethyl) p...)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12C3C4C1C1C2C3C41C(O)=O |(-5.29,2.33,;-5.68,.84,;-7.19,.52,;-7.67,-.95,;-6.64,-2.09,;-5.13,-1.77,;-3.88,-2.68,;-2.64,-1.77,;-3.11,-.31,;-2.34,1.03,;-3.11,2.36,;-2.34,3.69,;-.8,3.69,;-.03,2.36,;-.8,1.03,;-.03,-.31,;-.03,5.03,;-.8,6.36,;1.51,5.03,;2.28,6.36,;3.82,6.36,;4.59,7.7,;3.82,9.03,;2.28,9.03,;1.51,7.7,;6.13,7.7,;6.9,9.03,;6.9,6.36,;7.67,7.7,;-4.65,-.31,;-3.88,-4.22,;-2.4,-4.61,;-1.63,-5.95,;-3.11,-5.55,;-4.45,-6.32,;-5.22,-4.99,;-3.73,-5.38,;-2.96,-6.72,;-2.96,-8.26,;-4.3,-9.03,;-1.63,-9.03,)| Show InChI InChI=1S/C28H18F4N6O3/c29-12-7-9(23(39)36-13-8-10(3-4-34-13)28(30,31)32)1-2-11(12)20-21-22(33)35-5-6-38(21)24(37-20)26-14-17-15(26)19-16(26)18(14)27(17,19)25(40)41/h1-8,14-19H,(H2,33,35)(H,40,41)(H,34,36,39) | 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 | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079 BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM255256
(US9481682, 4)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1 |r| Show InChI InChI=1S/C27H24F3N7O2/c28-27(29,30)18-9-10-32-20(13-18)34-26(39)16-3-1-15(2-4-16)22-23-24(31)33-11-12-36(23)25(35-22)17-5-6-19-7-8-21(38)37(19)14-17/h1-4,9-13,17,19H,5-8,14H2,(H2,31,33)(H,32,34,39)/t17-,19+/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 | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390 BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM255290
(US9481682, 39)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2COCC(=O)N2C1 |r| Show InChI InChI=1S/C27H23F4N7O3/c28-19-9-14(26(40)35-20-10-16(5-6-33-20)27(29,30)31)2-4-18(19)22-23-24(32)34-7-8-37(23)25(36-22)15-1-3-17-12-41-13-21(39)38(17)11-15/h2,4-10,15,17H,1,3,11-13H2,(H2,32,34)(H,33,35,40)/t15-,17+/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 | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390 BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this Ligand-Target Pair | |
Indoleamine 2,3-dioxygenase 1
(Homo sapiens (Human)) | BDBM50567132
(CHEMBL4863767)Show SMILES Fc1ccc(NC(=O)C2(CCC2)C2CCC3C(CCCN3c3ccnc(n3)C(F)(F)F)C2)cc1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IDO1 in human whole blood assessed as unbound concentration |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128314 BindingDB Entry DOI: 10.7270/Q2TT4VP5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM255274
(US9481682, 23)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1 |r| Show InChI InChI=1S/C27H23F4N7O2/c28-19-11-14(26(40)35-20-12-16(7-8-33-20)27(29,30)31)2-5-18(19)22-23-24(32)34-9-10-37(23)25(36-22)15-1-3-17-4-6-21(39)38(17)13-15/h2,5,7-12,15,17H,1,3-4,6,13H2,(H2,32,34)(H,33,35,40)/t15-,17+/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 | 0.110 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390 BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM255300
(US9481682, 49)Show SMILES C[C@H]1OC(=O)N2C[C@@H](CC[C@@H]12)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C27H24F3N7O3/c1-14-19-7-6-17(13-37(19)26(39)40-14)24-35-21(22-23(31)33-10-11-36(22)24)15-2-4-16(5-3-15)25(38)34-20-12-18(8-9-32-20)27(28,29)30/h2-5,8-12,14,17,19H,6-7,13H2,1H3,(H2,31,33)(H,32,34,38)/t14-,17-,19+/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 | 0.110 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390 BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM255303
(US9481682, 52)Show SMILES CC1(C)OC(=O)N2C[C@@H](CC[C@@H]12)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C28H26F3N7O3/c1-27(2)19-8-7-17(14-38(19)26(40)41-27)24-36-21(22-23(32)34-11-12-37(22)24)15-3-5-16(6-4-15)25(39)35-20-13-18(9-10-33-20)28(29,30)31/h3-6,9-13,17,19H,7-8,14H2,1-2H3,(H2,32,34)(H,33,35,39)/t17-,19+/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 | 0.120 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390 BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM255299
(US9481682, 48)Show SMILES C[C@@H]1OC(=O)N2C[C@@H](CC[C@@H]12)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C27H24F3N7O3/c1-14-19-7-6-17(13-37(19)26(39)40-14)24-35-21(22-23(31)33-10-11-36(22)24)15-2-4-16(5-3-15)25(38)34-20-12-18(8-9-32-20)27(28,29)30/h2-5,8-12,14,17,19H,6-7,13H2,1H3,(H2,31,33)(H,32,34,38)/t14-,17+,19-/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 | 0.130 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390 BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this Ligand-Target Pair | |
Indoleamine 2,3-dioxygenase 1
(Homo sapiens (Human)) | BDBM50567128
(CHEMBL4855797)Show SMILES C[C@H](C1CCC2C(CCCN2C(=O)c2cccc(Cl)c2)C1)C(=O)Nc1ccc(F)cc1 |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 | 0.130 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IDO1 in human whole blood assessed as unbound concentration |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128314 BindingDB Entry DOI: 10.7270/Q2TT4VP5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50558092
(CHEMBL4784814)Show SMILES C[C@H](O)C(=O)N1C[C@@H](CC[C@@H]1C)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| | 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 | 0.150 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide a... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.5b00463 BindingDB Entry DOI: 10.7270/Q25B065B |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM255320
(US9481682, 69)Show SMILES CCOc1cc(ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r| Show InChI InChI=1S/C29H28F3N7O3/c1-2-42-21-13-16(28(41)36-22-14-18(9-10-34-22)29(30,31)32)4-7-20(21)24-25-26(33)35-11-12-38(25)27(37-24)17-3-5-19-6-8-23(40)39(19)15-17/h4,7,9-14,17,19H,2-3,5-6,8,15H2,1H3,(H2,33,35)(H,34,36,41)/t17-,19+/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 | 0.160 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390 BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM267789
(4-{8-amino-3-[(3R,6S)-1-(cyclopropylcarbonyl)-6-me...)Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1(C)COC1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C30H29F4N7O3/c1-16-3-4-18(13-41(16)28(43)29(2)14-44-15-29)26-39-23(24-25(35)37-9-10-40(24)26)20-6-5-17(11-21(20)31)27(42)38-22-12-19(7-8-36-22)30(32,33)34/h5-12,16,18H,3-4,13-15H2,1-2H3,(H2,35,37)(H,36,38,42)/t16-,18+/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 | 0.170 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide a... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.5b00463 BindingDB Entry DOI: 10.7270/Q25B065B |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50558095
(CHEMBL4752314)Show SMILES C[C@H]1CC[C@H](CN1C(C)=O)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| | 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 | 0.170 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide a... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.5b00463 BindingDB Entry DOI: 10.7270/Q25B065B |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50558093
(CHEMBL4798236)Show SMILES C[C@@H](O)C(=O)N1C[C@@H](CC[C@@H]1C)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| | 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 | 0.190 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide a... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.5b00463 BindingDB Entry DOI: 10.7270/Q25B065B |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM267959
(4-(8-amino-3-{(3R)-1-[(3-methyloxetan-3-yl)carbony...)Show SMILES COCC(=O)N1CCC[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C27H25F4N7O3/c1-41-14-21(39)37-9-2-3-16(13-37)25-36-22(23-24(32)34-8-10-38(23)25)18-5-4-15(11-19(18)28)26(40)35-20-12-17(6-7-33-20)27(29,30)31/h4-8,10-12,16H,2-3,9,13-14H2,1H3,(H2,32,34)(H,33,35,40)/t16-/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 | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Early Development and Discovery Sciences, MRL, Merck& Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. Electronic address: sobhana.babu.boga@merck.com.
Curated by ChEMBL
| Assay Description Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as s... |
Bioorg Med Chem Lett 27: 3939-3943 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.040 BindingDB Entry DOI: 10.7270/Q2959M2W |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50233389
(CHEMBL4070865)Show SMILES NC(=O)[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H24F3N7O2/c27-26(28,29)18-8-9-32-19(13-18)34-25(38)15-6-4-14(5-7-15)20-21-22(30)33-10-11-36(21)24(35-20)17-3-1-2-16(12-17)23(31)37/h4-11,13,16-17H,1-3,12H2,(H2,30,33)(H2,31,37)(H,32,34,38)/t16-,17+/m0/s1 | 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 | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079 BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM288560
(4-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O Show InChI InChI=1S/C28H25F3N6O3/c29-28(30,31)18-5-12-33-19(15-18)35-23(38)17-3-1-16(2-4-17)20-21-22(32)34-13-14-37(21)24(36-20)26-6-9-27(10-7-26,11-8-26)25(39)40/h1-5,12-15H,6-11H2,(H2,32,34)(H,39,40)(H,33,35,38) | 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 | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079 BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM288473
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)Show SMILES C[C@@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r| Show InChI InChI=1S/C27H25F3N6O3/c1-25(8-9-26(2,14-25)24(38)39)23-35-19(20-21(31)33-11-12-36(20)23)15-3-5-16(6-4-15)22(37)34-18-13-17(7-10-32-18)27(28,29)30/h3-7,10-13H,8-9,14H2,1-2H3,(H2,31,33)(H,38,39)(H,32,34,37)/t25-,26+/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 | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079 BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this Ligand-Target Pair | |
Stimulator of interferon genes protein
(Human) | BDBM50604556
(CHEMBL5175703)Show SMILES N.N.[H][C@@]12COP(O)(=O)O[C@@]3([H])[C@H](F)[C@@H](O[C@]3([H])COP(O)(=O)O[C@]([H])([C@@H]1O)[C@@H](O2)n1cnc2c1nc(N)[nH]c2=O)n1cnc2c(N)ncnc12 |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank 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 |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02197 BindingDB Entry DOI: 10.7270/Q2028WM5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50233392
(CHEMBL4068131)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(C2)C(O)=O |r| Show InChI InChI=1S/C27H23F3N6O3/c28-27(29,30)17-5-10-32-18(13-17)34-22(37)16-3-1-15(2-4-16)19-20-21(31)33-11-12-36(20)23(35-19)25-6-8-26(14-25,9-7-25)24(38)39/h1-5,10-13H,6-9,14H2,(H2,31,33)(H,38,39)(H,32,34,37)/t25-,26+ | 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 | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079 BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM255338
(US9481682, 116 | US9481682, 88)Show SMILES COc1cc(ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r| Show InChI InChI=1S/C28H26F3N7O3/c1-41-20-12-15(27(40)35-21-13-17(8-9-33-21)28(29,30)31)3-6-19(20)23-24-25(32)34-10-11-37(24)26(36-23)16-2-4-18-5-7-22(39)38(18)14-16/h3,6,8-13,16,18H,2,4-5,7,14H2,1H3,(H2,32,34)(H,33,35,40)/t16-,18+/m1/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 | 0.210 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390 BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50558088
(CHEMBL4751655)Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1CCCO1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| | 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 | 0.220 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide a... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.5b00463 BindingDB Entry DOI: 10.7270/Q25B065B |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50269557
(CHEMBL4069387)Show SMILES CC(C)C(=O)N1CCC[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C28H27F4N7O2/c1-15(2)27(41)38-10-3-4-17(14-38)25-37-22(23-24(33)35-9-11-39(23)25)19-6-5-16(12-20(19)29)26(40)36-21-13-18(7-8-34-21)28(30,31)32/h5-9,11-13,15,17H,3-4,10,14H2,1-2H3,(H2,33,35)(H,34,36,40)/t17-/m1/s1 | 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 | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Early Development and Discovery Sciences, MRL, Merck& Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. Electronic address: sobhana.babu.boga@merck.com.
Curated by ChEMBL
| Assay Description Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as s... |
Bioorg Med Chem Lett 27: 3939-3943 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.040 BindingDB Entry DOI: 10.7270/Q2959M2W |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50560329
(CHEMBL4757041)Show SMILES [H][C@@]12CC[C@H](CN1C(=O)CN(C)C2)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| | 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 | 0.260 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390 BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM255357
(US9481682, 107)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CN2[C@H](CCC2=O)CO1 |r| Show InChI InChI=1S/C26H22F3N7O3/c27-26(28,29)16-7-8-31-19(11-16)33-25(38)15-3-1-14(2-4-15)21-22-23(30)32-9-10-35(22)24(34-21)18-12-36-17(13-39-18)5-6-20(36)37/h1-4,7-11,17-18H,5-6,12-13H2,(H2,30,32)(H,31,33,38)/t17-,18-/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 | 0.260 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390 BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM267703
((R)-4-(8-amino-5-deutero-3-(1-(3-methoxypropanoyl)...)Show SMILES CC1(COC1)C(=O)N1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C29H28F3N7O3/c1-28(15-42-16-28)27(41)38-11-2-3-19(14-38)25-37-22(23-24(33)35-10-12-39(23)25)17-4-6-18(7-5-17)26(40)36-21-13-20(8-9-34-21)29(30,31)32/h4-10,12-13,19H,2-3,11,14-16H2,1H3,(H2,33,35)(H,34,36,40)/t19-/m1/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 | 0.270 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide a... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.5b00463 BindingDB Entry DOI: 10.7270/Q25B065B |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM267791
(4-{8-amino-3-[(3R,6S)-1-(cyclopropylcarbonyl)-6-me...)Show SMILES CCC(=O)N1C[C@@H](CC[C@@H]1C)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C28H27F4N7O2/c1-3-22(40)39-14-17(5-4-15(39)2)26-37-23(24-25(33)35-10-11-38(24)26)19-7-6-16(12-20(19)29)27(41)36-21-13-18(8-9-34-21)28(30,31)32/h6-13,15,17H,3-5,14H2,1-2H3,(H2,33,35)(H,34,36,41)/t15-,17+/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 | 0.280 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide a... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.5b00463 BindingDB Entry DOI: 10.7270/Q25B065B |
More data for this Ligand-Target Pair | |
Indoleamine 2,3-dioxygenase 1
(Homo sapiens (Human)) | BDBM50604026
(CHEMBL5192384)Show SMILES CC(C)(O)c1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C(F)(F)F | 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 | 0.290 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01670 BindingDB Entry DOI: 10.7270/Q2VH5SX2 |
More data for this Ligand-Target Pair | |
Indoleamine 2,3-dioxygenase 1
(Homo sapiens (Human)) | BDBM50567131
(CHEMBL4848630)Show SMILES Cc1nccc(n1)N1CCCC2CC(CCC12)C1(CCC1)C(=O)Nc1ccc(F)cc1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.290 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of IDO1 in human whole blood assessed as unbound concentration |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128314 BindingDB Entry DOI: 10.7270/Q2TT4VP5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50269570
(CHEMBL4081661)Show SMILES CC1(CCC1)C(=O)N1CCC[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C30H29F4N7O2/c1-29(8-3-9-29)28(43)40-12-2-4-18(16-40)26-39-23(24-25(35)37-11-13-41(24)26)20-6-5-17(14-21(20)31)27(42)38-22-15-19(7-10-36-22)30(32,33)34/h5-7,10-11,13-15,18H,2-4,8-9,12,16H2,1H3,(H2,35,37)(H,36,38,42)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Early Development and Discovery Sciences, MRL, Merck& Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. Electronic address: sobhana.babu.boga@merck.com.
Curated by ChEMBL
| Assay Description Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as s... |
Bioorg Med Chem Lett 27: 3939-3943 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.040 BindingDB Entry DOI: 10.7270/Q2959M2W |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50233386
(CHEMBL4100424)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1nnc[nH]1 |r| Show InChI InChI=1S/C27H24F3N9O/c28-27(29,30)19-8-9-32-20(13-19)36-26(40)16-6-4-15(5-7-16)21-22-23(31)33-10-11-39(22)25(37-21)18-3-1-2-17(12-18)24-34-14-35-38-24/h4-11,13-14,17-18H,1-3,12H2,(H2,31,33)(H,32,36,40)(H,34,35,38)/t17-,18+/m0/s1 | 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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079 BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50233388
(CHEMBL4081452)Show SMILES Cn1nnnc1[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C27H25F3N10O/c1-39-25(36-37-38-39)18-4-2-3-17(13-18)24-35-21(22-23(31)33-11-12-40(22)24)15-5-7-16(8-6-15)26(41)34-20-14-19(9-10-32-20)27(28,29)30/h5-12,14,17-18H,2-4,13H2,1H3,(H2,31,33)(H,32,34,41)/t17-,18+/m1/s1 | 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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079 BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM267703
((R)-4-(8-amino-5-deutero-3-(1-(3-methoxypropanoyl)...)Show SMILES CC1(COC1)C(=O)N1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C29H28F3N7O3/c1-28(15-42-16-28)27(41)38-11-2-3-19(14-38)25-37-22(23-24(33)35-10-12-39(23)25)17-4-6-18(7-5-17)26(40)36-21-13-20(8-9-34-21)29(30,31)32/h4-10,12-13,19H,2-3,11,14-16H2,1H3,(H2,33,35)(H,34,36,40)/t19-/m1/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Early Development and Discovery Sciences, MRL, Merck& Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. Electronic address: sobhana.babu.boga@merck.com.
Curated by ChEMBL
| Assay Description Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as s... |
Bioorg Med Chem Lett 27: 3939-3943 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.040 BindingDB Entry DOI: 10.7270/Q2959M2W |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM288564
(4-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...)Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(CC2)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F Show InChI InChI=1S/C30H29F3N6O4/c1-2-43-20-15-17(25(40)37-21-16-18(5-12-35-21)30(31,32)33)3-4-19(20)22-23-24(34)36-13-14-39(23)26(38-22)28-6-9-29(10-7-28,11-8-28)27(41)42/h3-5,12-16H,2,6-11H2,1H3,(H2,34,36)(H,41,42)(H,35,37,40) | 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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079 BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM267790
(4-(8-amino-3-{(3R,6S)-6-methyl-1-[(3-methyloxetan-...)Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1CC1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079 BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Stimulator of interferon genes protein
(Human) | BDBM50509399
(CHEMBL4468010)Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2F)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C20H22F2N10O11P2/c21-8-6-1-38-44(34,35)42-12-7(41-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)2-39-45(36,37)43-13(8)19(40-6)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H,34,35)(H,36,37)(H2,23,25,26)(H3,24,29,30,33)/t6-,7-,8-,9-,12-,13-,18-,19-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02197 BindingDB Entry DOI: 10.7270/Q2028WM5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50233391
(CHEMBL4081444)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(CCC2)C(O)=O |r,wU:29.32,32.43,(2.92,-37.12,;2.92,-38.66,;1.59,-39.44,;1.59,-40.98,;2.92,-41.74,;4.24,-40.98,;5.71,-41.47,;6.62,-40.21,;5.71,-38.97,;6.19,-37.51,;7.7,-37.19,;8.17,-35.73,;7.14,-34.58,;5.62,-34.9,;5.16,-36.37,;7.62,-33.11,;6.58,-31.98,;9.13,-32.79,;9.6,-31.33,;8.56,-30.19,;9.03,-28.73,;10.54,-28.4,;11.57,-29.55,;11.1,-31.02,;8,-27.59,;7.05,-26.56,;8.24,-26,;6.39,-27.68,;4.24,-39.44,;6.44,-42.82,;7.97,-42.88,;8.68,-44.25,;7.86,-45.54,;6.32,-45.48,;5.61,-44.13,;9.47,-44.29,;9.08,-42.82,;7.75,-42.05,;8.57,-46.91,;7.74,-48.22,;10.11,-46.98,)| Show InChI InChI=1S/C29H27F3N6O3/c30-29(31,32)19-6-13-34-20(16-19)36-24(39)18-4-2-17(3-5-18)21-22-23(33)35-14-15-38(22)25(37-21)27-7-1-8-28(11-9-27,12-10-27)26(40)41/h2-6,13-16H,1,7-12H2,(H2,33,35)(H,40,41)(H,34,36,39)/t27-,28+ | 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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079 BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM267790
(4-(8-amino-3-{(3R,6S)-6-methyl-1-[(3-methyloxetan-...)Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1CC1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/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 | 0.310 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390 BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM267790
(4-(8-amino-3-{(3R,6S)-6-methyl-1-[(3-methyloxetan-...)Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1CC1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/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 | 0.310 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide a... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.5b00463 BindingDB Entry DOI: 10.7270/Q25B065B |
More data for this Ligand-Target Pair | 3D Structure (crystal) |