Found 28 hits with Last Name = 'yao' and Initial = 'k' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Irreversible inhibition of recombinant BTK (unknown origin) incubated for 1 hr by FRET assay |
Bioorg Med Chem Lett 26: 3052-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.05.014
BindingDB Entry DOI: 10.7270/Q2VT1V1T |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 0.640 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for ... |
Bioorg Med Chem Lett 26: 3052-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.05.014
BindingDB Entry DOI: 10.7270/Q2VT1V1T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50160871
(BI 1482694 | HM61713 | Olmutinib)Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3sccc3n2)cc1 Show InChI InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of BTK (unknown origin) |
Bioorg Med Chem Lett 26: 3052-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.05.014
BindingDB Entry DOI: 10.7270/Q2VT1V1T |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50175583
(ACP-196 | Acalabrutinib | US10239883, Example 6 | ...)Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BTK (unknown origin) preincubated for 1 hr followed by ATP addition by IMAP assay |
Bioorg Med Chem Lett 26: 3052-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.05.014
BindingDB Entry DOI: 10.7270/Q2VT1V1T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Phosphodiesterase
(Bos taurus) | BDBM50049055
((R)-6-(4-Benzylamino-quinazolin-7-yl)-5-methyl-4,5...)Show SMILES C[C@@H]1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1 |c:6| Show InChI InChI=1S/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23)/t13-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyowa Hakka Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine arterial Phosphodiesterase 3 |
J Med Chem 39: 297-303 (1996)
Article DOI: 10.1021/jm950197j
BindingDB Entry DOI: 10.7270/Q2V125GT |
More data for this
Ligand-Target Pair | |
cGMP-specific 3',5'-cyclic phosphodiesterase
(Bos taurus) | BDBM50049055
((R)-6-(4-Benzylamino-quinazolin-7-yl)-5-methyl-4,5...)Show SMILES C[C@@H]1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1 |c:6| Show InChI InChI=1S/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23)/t13-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyowa Hakka Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine arterial Phosphodiesterase 5 |
J Med Chem 39: 297-303 (1996)
Article DOI: 10.1021/jm950197j
BindingDB Entry DOI: 10.7270/Q2V125GT |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50175582
(CHEMBL3809874)Show SMILES Nc1ncnc2n([C@@H]3CCCN(C3)C(=O)C=C)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12 |r| Show InChI InChI=1S/C25H24N6O3/c1-2-21(32)29-14-6-7-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of BTK (unknown origin) |
Bioorg Med Chem Lett 26: 3052-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.05.014
BindingDB Entry DOI: 10.7270/Q2VT1V1T |
More data for this
Ligand-Target Pair | |
cGMP-specific 3',5'-cyclic phosphodiesterase
(Bos taurus) | BDBM50049053
(6-(4-Benzylamino-quinazolin-7-yl)-5-methyl-4,5-dih...)Show SMILES CC1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1 |c:6| Show InChI InChI=1S/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 46 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyowa Hakka Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine arterial Phosphodiesterase 5 |
J Med Chem 39: 297-303 (1996)
Article DOI: 10.1021/jm950197j
BindingDB Entry DOI: 10.7270/Q2V125GT |
More data for this
Ligand-Target Pair | |
Phosphodiesterase
(Bos taurus) | BDBM50049053
(6-(4-Benzylamino-quinazolin-7-yl)-5-methyl-4,5-dih...)Show SMILES CC1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1 |c:6| Show InChI InChI=1S/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23) | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyowa Hakka Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine arterial Phosphodiesterase 3 |
J Med Chem 39: 297-303 (1996)
Article DOI: 10.1021/jm950197j
BindingDB Entry DOI: 10.7270/Q2V125GT |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50175576
(CHEMBL3810269)Show SMILES Nc1ncnc(N[C@@H]2CCCN(C2)C(=O)C=C)c1C(=O)c1ccc(Oc2ccccc2)cc1 |r| Show InChI InChI=1S/C25H25N5O3/c1-2-21(31)30-14-6-7-18(15-30)29-25-22(24(26)27-16-28-25)23(32)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,(H3,26,27,28,29)/t18-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for ... |
Bioorg Med Chem Lett 26: 3052-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.05.014
BindingDB Entry DOI: 10.7270/Q2VT1V1T |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50072147
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| MMDB
Article
PubMed
| n/a | n/a | 89 | n/a | n/a | n/a | n/a | n/a | n/a |
Anhui Agricultural University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human N-terminal GST-tagged C-terminal His6-tagged MEK1 expressed in Escherichia coli using myelin basic protei... |
Bioorg Med Chem 24: 4652-4659 (2016)
Article DOI: 10.1016/j.bmc.2016.08.002
BindingDB Entry DOI: 10.7270/Q2MP56SS |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50536790
(CHEMBL4575118)Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)NOCc1ccccc1F)-c1ccccc1 Show InChI InChI=1S/C24H20FN3O2/c1-17-11-13-18(14-12-17)23-21(15-28(26-23)20-8-3-2-4-9-20)24(29)27-30-16-19-7-5-6-10-22(19)25/h2-15H,16H2,1H3,(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 | 91 | n/a | n/a | n/a | n/a | n/a | n/a |
Anhui Agricultural University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human N-terminal GST-tagged C-terminal His6-tagged MEK1 expressed in Escherichia coli using myelin basic protei... |
Bioorg Med Chem 24: 4652-4659 (2016)
Article DOI: 10.1016/j.bmc.2016.08.002
BindingDB Entry DOI: 10.7270/Q2MP56SS |
More data for this
Ligand-Target Pair | |
Phosphodiesterase
(Bos taurus) | BDBM50369127
(CHEMBL395336)Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@](O)(=O)O[C@H]2[C@H]1O |r| Show InChI InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyowa Hakka Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine arterial Phosphodiesterase 3 |
J Med Chem 39: 297-303 (1996)
Article DOI: 10.1021/jm950197j
BindingDB Entry DOI: 10.7270/Q2V125GT |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50536790
(CHEMBL4575118)Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)NOCc1ccccc1F)-c1ccccc1 Show InChI InChI=1S/C24H20FN3O2/c1-17-11-13-18(14-12-17)23-21(15-28(26-23)20-8-3-2-4-9-20)24(29)27-30-16-19-7-5-6-10-22(19)25/h2-15H,16H2,1H3,(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 | 610 | n/a | n/a | n/a | n/a | n/a | n/a |
Anhui Agricultural University
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 in BRAF mutant human A549 cells assessed as reduction in ERK1/2 phosphorylation by ELISA |
Bioorg Med Chem 24: 4652-4659 (2016)
Article DOI: 10.1016/j.bmc.2016.08.002
BindingDB Entry DOI: 10.7270/Q2MP56SS |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50175577
(CHEMBL3808547)Show SMILES Nc1ncnc(N2CCN(CC2)C(=O)C=C)c1C(=O)c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C24H23N5O3/c1-2-20(30)28-12-14-29(15-13-28)24-21(23(25)26-16-27-24)22(31)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16H,1,12-15H2,(H2,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 880 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for ... |
Bioorg Med Chem Lett 26: 3052-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.05.014
BindingDB Entry DOI: 10.7270/Q2VT1V1T |
More data for this
Ligand-Target Pair | |
Phosphodiesterase
(Bos taurus) | BDBM15296
(6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin...)Show InChI InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
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| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyowa Hakka Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine arterial Phosphodiesterase 3 |
J Med Chem 39: 297-303 (1996)
Article DOI: 10.1021/jm950197j
BindingDB Entry DOI: 10.7270/Q2V125GT |
More data for this
Ligand-Target Pair | |
cGMP-specific 3',5'-cyclic phosphodiesterase
(Bos taurus) | BDBM50049054
((S)-6-(4-Benzylamino-quinazolin-7-yl)-5-methyl-4,5...)Show SMILES C[C@H]1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1 |c:6| Show InChI InChI=1S/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23)/t13-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyowa Hakka Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine arterial Phosphodiesterase 5 |
J Med Chem 39: 297-303 (1996)
Article DOI: 10.1021/jm950197j
BindingDB Entry DOI: 10.7270/Q2V125GT |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50175521
(CHEMBL3808573)Show SMILES Nc1ncnc(NC2CCN(CC2)C(=O)C=C)c1C(=O)c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H25N5O3/c1-2-21(31)30-14-12-18(13-15-30)29-25-22(24(26)27-16-28-25)23(32)17-8-10-20(11-9-17)33-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.07E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for ... |
Bioorg Med Chem Lett 26: 3052-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.05.014
BindingDB Entry DOI: 10.7270/Q2VT1V1T |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50175580
(CHEMBL3809893)Show SMILES CCOc1ccc(cc1)C(=O)c1c(N)ncnc1N1CCN(CC1)C(=O)C=C Show InChI InChI=1S/C20H23N5O3/c1-3-16(26)24-9-11-25(12-10-24)20-17(19(21)22-13-23-20)18(27)14-5-7-15(8-6-14)28-4-2/h3,5-8,13H,1,4,9-12H2,2H3,(H2,21,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.32E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for ... |
Bioorg Med Chem Lett 26: 3052-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.05.014
BindingDB Entry DOI: 10.7270/Q2VT1V1T |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50175571
(CHEMBL3810080)Show SMILES CCOc1ccc(cc1)C(=O)c1c(N)ncnc1N[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C21H25N5O3/c1-3-17(27)26-11-5-6-15(12-26)25-21-18(20(22)23-13-24-21)19(28)14-7-9-16(10-8-14)29-4-2/h3,7-10,13,15H,1,4-6,11-12H2,2H3,(H3,22,23,24,25)/t15-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for ... |
Bioorg Med Chem Lett 26: 3052-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.05.014
BindingDB Entry DOI: 10.7270/Q2VT1V1T |
More data for this
Ligand-Target Pair | |
Phosphodiesterase
(Bos taurus) | BDBM50049054
((S)-6-(4-Benzylamino-quinazolin-7-yl)-5-methyl-4,5...)Show SMILES C[C@H]1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1 |c:6| Show InChI InChI=1S/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23)/t13-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyowa Hakka Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine arterial Phosphodiesterase 3 |
J Med Chem 39: 297-303 (1996)
Article DOI: 10.1021/jm950197j
BindingDB Entry DOI: 10.7270/Q2V125GT |
More data for this
Ligand-Target Pair | |
cGMP-specific 3',5'-cyclic phosphodiesterase
(Bos taurus) | BDBM15296
(6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin...)Show InChI InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyowa Hakka Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine arterial Phosphodiesterase 5 |
J Med Chem 39: 297-303 (1996)
Article DOI: 10.1021/jm950197j
BindingDB Entry DOI: 10.7270/Q2V125GT |
More data for this
Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50536790
(CHEMBL4575118)Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)NOCc1ccccc1F)-c1ccccc1 Show InChI InChI=1S/C24H20FN3O2/c1-17-11-13-18(14-12-17)23-21(15-28(26-23)20-8-3-2-4-9-20)24(29)27-30-16-19-7-5-6-10-22(19)25/h2-15H,16H2,1H3,(H,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Anhui Agricultural University
Curated by ChEMBL
| Assay Description
Inhibition of Aurora A (unknown origin) |
Bioorg Med Chem 24: 4652-4659 (2016)
Article DOI: 10.1016/j.bmc.2016.08.002
BindingDB Entry DOI: 10.7270/Q2MP56SS |
More data for this
Ligand-Target Pair | |
cGMP-specific 3',5'-cyclic phosphodiesterase
(Bos taurus) | BDBM14361
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyowa Hakka Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine arterial Phosphodiesterase 5 |
J Med Chem 39: 297-303 (1996)
Article DOI: 10.1021/jm950197j
BindingDB Entry DOI: 10.7270/Q2V125GT |
More data for this
Ligand-Target Pair | |
Focal adhesion kinase 1
(Homo sapiens (Human)) | BDBM50536790
(CHEMBL4575118)Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)NOCc1ccccc1F)-c1ccccc1 Show InChI InChI=1S/C24H20FN3O2/c1-17-11-13-18(14-12-17)23-21(15-28(26-23)20-8-3-2-4-9-20)24(29)27-30-16-19-7-5-6-10-22(19)25/h2-15H,16H2,1H3,(H,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.56E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Anhui Agricultural University
Curated by ChEMBL
| Assay Description
Inhibition of FAK in human MCF7 cells |
Bioorg Med Chem 24: 4652-4659 (2016)
Article DOI: 10.1016/j.bmc.2016.08.002
BindingDB Entry DOI: 10.7270/Q2MP56SS |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2
(Homo sapiens (Human)) | BDBM50536790
(CHEMBL4575118)Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)NOCc1ccccc1F)-c1ccccc1 Show InChI InChI=1S/C24H20FN3O2/c1-17-11-13-18(14-12-17)23-21(15-28(26-23)20-8-3-2-4-9-20)24(29)27-30-16-19-7-5-6-10-22(19)25/h2-15H,16H2,1H3,(H,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Anhui Agricultural University
Curated by ChEMBL
| Assay Description
Inhibition of VEGFR2 (unknown origin) |
Bioorg Med Chem 24: 4652-4659 (2016)
Article DOI: 10.1016/j.bmc.2016.08.002
BindingDB Entry DOI: 10.7270/Q2MP56SS |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50536790
(CHEMBL4575118)Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)NOCc1ccccc1F)-c1ccccc1 Show InChI InChI=1S/C24H20FN3O2/c1-17-11-13-18(14-12-17)23-21(15-28(26-23)20-8-3-2-4-9-20)24(29)27-30-16-19-7-5-6-10-22(19)25/h2-15H,16H2,1H3,(H,27,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Anhui Agricultural University
Curated by ChEMBL
| Assay Description
Inhibition of EGFR (unknown origin) |
Bioorg Med Chem 24: 4652-4659 (2016)
Article DOI: 10.1016/j.bmc.2016.08.002
BindingDB Entry DOI: 10.7270/Q2MP56SS |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50536790
(CHEMBL4575118)Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)NOCc1ccccc1F)-c1ccccc1 Show InChI InChI=1S/C24H20FN3O2/c1-17-11-13-18(14-12-17)23-21(15-28(26-23)20-8-3-2-4-9-20)24(29)27-30-16-19-7-5-6-10-22(19)25/h2-15H,16H2,1H3,(H,27,29) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Anhui Agricultural University
Curated by ChEMBL
| Assay Description
Inhibition of HER2 (unknown origin) |
Bioorg Med Chem 24: 4652-4659 (2016)
Article DOI: 10.1016/j.bmc.2016.08.002
BindingDB Entry DOI: 10.7270/Q2MP56SS |
More data for this
Ligand-Target Pair | |
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