Found 210 hits with Last Name = 'cleasby' and Initial = 'a' 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 |
|---|
Proto-oncogene tyrosine-protein kinase LCK
(Mus musculus) | BDBM25191
(4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-y...)Show InChI InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
| Article
PubMed
| 20 | -43.5 | 59 | n/a | n/a | n/a | n/a | 7.4 | 22 |
GSK
| Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin... |
Bioorg Med Chem Lett 18: 318-23 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM25980
(BMCL18324 Compound 3 | CHEMBL270164 | N-(3-cyanoph...)Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C#N Show InChI InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
Similars
| DrugBank
PDB
Article
PubMed
| 240 | -37.4 | 1.50E+3 | n/a | n/a | n/a | n/a | 7.5 | 22 |
GSK
| Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved... |
Bioorg Med Chem Lett 18: 318-23 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM25191
(4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-y...)Show InChI InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
| DrugBank
MMDB
PDB
Article
PubMed
| 400 | -36.2 | 2.50E+3 | n/a | n/a | n/a | n/a | 7.5 | 22 |
GSK
| Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved... |
Bioorg Med Chem Lett 18: 318-23 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM25981
(BMCL18324 Compound 17 | CHEMBL273158 | D3RKN_78 | ...)Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCC1CC1 Show InChI InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| 480 | -35.7 | 3.00E+3 | n/a | n/a | n/a | n/a | 7.5 | 22 |
GSK
| Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved... |
Bioorg Med Chem Lett 18: 318-23 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM25979
(BMCL18324 Compound 1 | N-[4-methoxy-3-(4-methylpip...)Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2cc(ccc2C)-c2nnc(C)o2)cc1N1CCN(C)CC1 Show InChI InChI=1S/C29H31N5O3/c1-19-5-6-23(29-32-31-20(2)37-29)17-25(19)21-7-9-22(10-8-21)28(35)30-24-11-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,30,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.60E+3 | -32.7 | 1.00E+4 | n/a | n/a | n/a | n/a | 7.5 | 22 |
GSK
| Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved... |
Bioorg Med Chem Lett 18: 318-23 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase LCK
(Mus musculus) | BDBM25979
(BMCL18324 Compound 1 | N-[4-methoxy-3-(4-methylpip...)Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2cc(ccc2C)-c2nnc(C)o2)cc1N1CCN(C)CC1 Show InChI InChI=1S/C29H31N5O3/c1-19-5-6-23(29-32-31-20(2)37-29)17-25(19)21-7-9-22(10-8-21)28(35)30-24-11-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,30,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2.80E+3 | -31.4 | 8.40E+3 | n/a | n/a | n/a | n/a | 7.4 | 22 |
GSK
| Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin... |
Bioorg Med Chem Lett 18: 318-23 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM25981
(BMCL18324 Compound 17 | CHEMBL273158 | D3RKN_78 | ...)Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCC1CC1 Show InChI InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| >4.00E+3 | >-30.5 | >1.60E+4 | n/a | n/a | n/a | n/a | 7.5 | 22 |
GSK
| Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved... |
Bioorg Med Chem Lett 18: 318-23 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM25980
(BMCL18324 Compound 3 | CHEMBL270164 | N-(3-cyanoph...)Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C#N Show InChI InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| >4.00E+3 | >-30.5 | >1.60E+4 | n/a | n/a | n/a | n/a | 7.5 | 22 |
GSK
| Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved... |
Bioorg Med Chem Lett 18: 318-23 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM25191
(4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-y...)Show InChI InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
| Article
PubMed
| >4.00E+3 | >-30.5 | >1.60E+4 | n/a | n/a | n/a | n/a | 7.5 | 22 |
GSK
| Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved... |
Bioorg Med Chem Lett 18: 318-23 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM25979
(BMCL18324 Compound 1 | N-[4-methoxy-3-(4-methylpip...)Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2cc(ccc2C)-c2nnc(C)o2)cc1N1CCN(C)CC1 Show InChI InChI=1S/C29H31N5O3/c1-19-5-6-23(29-32-31-20(2)37-29)17-25(19)21-7-9-22(10-8-21)28(35)30-24-11-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,30,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| >4.00E+3 | >-30.5 | >1.60E+4 | n/a | n/a | n/a | n/a | 7.5 | 22 |
GSK
| Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved... |
Bioorg Med Chem Lett 18: 318-23 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase LCK
(Mus musculus) | BDBM25980
(BMCL18324 Compound 3 | CHEMBL270164 | N-(3-cyanoph...)Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C#N Show InChI InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| >5.40E+3 | >-29.8 | >1.60E+4 | n/a | n/a | n/a | n/a | 7.4 | 22 |
GSK
| Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin... |
Bioorg Med Chem Lett 18: 318-23 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase LCK
(Mus musculus) | BDBM25981
(BMCL18324 Compound 17 | CHEMBL273158 | D3RKN_78 | ...)Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCC1CC1 Show InChI InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| >5.40E+3 | >-29.8 | >1.60E+4 | n/a | n/a | n/a | n/a | 7.4 | 22 |
GSK
| Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin... |
Bioorg Med Chem Lett 18: 318-23 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3 |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4942
((2R,3R,4S)-4-carbamimidamido-2-(diethylcarbamoyl)-...)Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6])-[#6]-[#6] |r,c:3| Show InChI InChI=1S/C14H23N5O5/c1-4-19(5-2)12(21)11-10(17-7(3)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Discoidin domain-containing receptor 2
(Homo sapiens (Human)) | BDBM13216
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method |
ACS Med Chem Lett 6: 798-803 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4940
((2R,3R,4S)-4-carbamimidamido-2-(dipropylcarbamoyl)...)Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6]-[#6])-[#6]-[#6]-[#6] |r,c:3| Show InChI InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4945
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-phenylethyl)(...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccccc1 |r,c:3| Show InChI InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development Limited
Curated by ChEMBL
| Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A |
J Med Chem 41: 798-807 (1998)
Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4967
((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(4-phenylphen...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccc(cc1)-c1ccccc1 |r,c:3| Show InChI InChI=1S/C26H31N3O5/c1-3-14-29(15-13-18-9-11-20(12-10-18)19-7-5-4-6-8-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33/h4-12,16,21,23-24H,3,13-15,27H2,1-2H3,(H,28,30)(H,32,33)/t21-,23+,24+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4937
((2R,3R,4S)-4-amino-2-(diethylcarbamoyl)-3-acetamid...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CC |r,c:3| Show InChI InChI=1S/C13H21N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4941
((2R,3R,4S)-4-amino-3-acetamido-2-[ethyl(propyl)car...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CCC |r,c:3| Show InChI InChI=1S/C14H23N3O5/c1-4-6-17(5-2)13(19)12-11(16-8(3)18)9(15)7-10(22-12)14(20)21/h7,9,11-12H,4-6,15H2,1-3H3,(H,16,18)(H,20,21)/t9-,11+,12+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4929
((2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-acetami...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCC |r,c:3| Show InChI InChI=1S/C15H25N3O5/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)15(21)22/h8,10,12-13H,4-7,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Discoidin domain-containing receptor 2
(Homo sapiens (Human)) | BDBM50112617
(CHEMBL3608786)Show SMILES Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12 Show InChI InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31) | PDB
MMDB
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 | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method |
ACS Med Chem Lett 6: 798-803 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Neuraminidase
(Influenza B virus (B/Lee/40)) | BDBM50330326
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza B sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4943
((2R,3R,4S)-4-amino-2-[butyl(propyl)carbamoyl]-3-ac...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCCC |r,c:3| Show InChI InChI=1S/C16H27N3O5/c1-4-6-8-19(7-5-2)15(21)14-13(18-10(3)20)11(17)9-12(24-14)16(22)23/h9,11,13-14H,4-8,17H2,1-3H3,(H,18,20)(H,22,23)/t11-,13+,14+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4933
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[methyl...)Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6])-[#6]-[#6]-[#6] |r,c:3| Show InChI InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza B virus (B/Lee/40)) | BDBM50330326
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development Limited
Curated by ChEMBL
| Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type B |
J Med Chem 41: 798-807 (1998)
Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Discoidin domain-containing receptor 2
(Homo sapiens (Human)) | BDBM50112628
(CHEMBL3608789)Show SMILES C[C@H](NC(=O)Nc1cccc(F)c1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1 |r| Show InChI InChI=1S/C24H22FN5O2/c1-15-9-10-17(16(2)27-24(32)28-19-7-5-6-18(25)13-19)12-20(15)29-23(31)21-14-26-22-8-3-4-11-30(21)22/h3-14,16H,1-2H3,(H,29,31)(H2,27,28,32)/t16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method |
ACS Med Chem Lett 6: 798-803 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM50288444
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-(phenethyl-...)Show SMILES [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-c1ccccc1)-[#6](=O)-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O |c:17| Show InChI InChI=1S/C21H29N5O5/c1-3-10-26(11-9-14-7-5-4-6-8-14)19(28)18-17(24-13(2)27)15(25-21(22)23)12-16(31-18)20(29)30/h4-8,12,15,17-18H,3,9-11H2,1-2H3,(H,24,27)(H,29,30)(H4,22,23,25)/t15-,17+,18+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM50330326
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development Limited
Curated by ChEMBL
| Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A |
J Med Chem 41: 798-807 (1998)
Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4952
((2R,3R,4S)-4-amino-3-acetamido-2-[ethyl(2-phenylet...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CCc1ccccc1 |r,c:3| Show InChI InChI=1S/C19H25N3O5/c1-3-22(10-9-13-7-5-4-6-8-13)18(24)17-16(21-12(2)23)14(20)11-15(27-17)19(25)26/h4-8,11,14,16-17H,3,9-10,20H2,1-2H3,(H,21,23)(H,25,26)/t14-,16+,17+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4952
((2R,3R,4S)-4-amino-3-acetamido-2-[ethyl(2-phenylet...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CCc1ccccc1 |r,c:3| Show InChI InChI=1S/C19H25N3O5/c1-3-22(10-9-13-7-5-4-6-8-13)18(24)17-16(21-12(2)23)14(20)11-15(27-17)19(25)26/h4-8,11,14,16-17H,3,9-10,20H2,1-2H3,(H,21,23)(H,25,26)/t14-,16+,17+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
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 |
Glaxo Wellcome Research and Development Limited
Curated by ChEMBL
| Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A |
J Med Chem 41: 798-807 (1998)
Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM50330326
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4945
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-phenylethyl)(...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccccc1 |r,c:3| Show InChI InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Discoidin domain-containing receptor 2
(Homo sapiens (Human)) | BDBM50112631
(CHEMBL3608790)Show SMILES C[C@H](NC(=O)c1cccc(c1)C(F)(F)F)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1 |r| Show InChI InChI=1S/C25H21F3N4O2/c1-15-9-10-17(16(2)30-23(33)18-6-5-7-19(12-18)25(26,27)28)13-20(15)31-24(34)21-14-29-22-8-3-4-11-32(21)22/h3-14,16H,1-2H3,(H,30,33)(H,31,34)/t16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method |
ACS Med Chem Lett 6: 798-803 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G |
More data for this
Ligand-Target Pair | |
Epithelial discoidin domain-containing receptor 1
(Homo sapiens (Human)) | BDBM50112618
(CHEMBL3608787)Show SMILES C[C@H](NC(=O)Nc1ccccc1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1 |r| Show InChI InChI=1S/C24H23N5O2/c1-16-11-12-18(17(2)26-24(31)27-19-8-4-3-5-9-19)14-20(16)28-23(30)21-15-25-22-10-6-7-13-29(21)22/h3-15,17H,1-2H3,(H,28,30)(H2,26,27,31)/t17-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of DDR1 (unknown origin) after 1 hr by time resolved fluorescence method |
ACS Med Chem Lett 6: 798-803 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G |
More data for this
Ligand-Target Pair | |
Discoidin domain-containing receptor 2
(Homo sapiens (Human)) | BDBM50112634
(CHEMBL3608791)Show SMILES C[C@H](Nc1nc2cc(F)ccc2o1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1 |r| Show InChI InChI=1S/C24H20FN5O2/c1-14-6-7-16(15(2)27-24-29-19-12-17(25)8-9-21(19)32-24)11-18(14)28-23(31)20-13-26-22-5-3-4-10-30(20)22/h3-13,15H,1-2H3,(H,27,29)(H,28,31)/t15-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method |
ACS Med Chem Lett 6: 798-803 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G |
More data for this
Ligand-Target Pair | |
Discoidin domain-containing receptor 2
(Homo sapiens (Human)) | BDBM50112618
(CHEMBL3608787)Show SMILES C[C@H](NC(=O)Nc1ccccc1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1 |r| Show InChI InChI=1S/C24H23N5O2/c1-16-11-12-18(17(2)26-24(31)27-19-8-4-3-5-9-19)14-20(16)28-23(30)21-15-25-22-10-6-7-13-29(21)22/h3-15,17H,1-2H3,(H,28,30)(H2,26,27,31)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method |
ACS Med Chem Lett 6: 798-803 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G |
More data for this
Ligand-Target Pair | |
Discoidin domain-containing receptor 2
(Homo sapiens (Human)) | BDBM50112615
(CHEMBL3608785)Show SMILES Cc1ccc(CNC(=O)Nc2ccccc2)cc1NC(=O)c1cnc2ccccn12 Show InChI InChI=1S/C23H21N5O2/c1-16-10-11-17(14-25-23(30)26-18-7-3-2-4-8-18)13-19(16)27-22(29)20-15-24-21-9-5-6-12-28(20)21/h2-13,15H,14H2,1H3,(H,27,29)(H2,25,26,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method |
ACS Med Chem Lett 6: 798-803 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G |
More data for this
Ligand-Target Pair | |
Hematopoietic prostaglandin D synthase
(Homo sapiens (Human)) | BDBM50526494
(CHEMBL4439454)Show SMILES COc1ccc2cc(cnc2c1)C(=O)NC1CC2(C1)CC(C2)C(C)(C)O |(1.86,-17.99,;3.19,-18.77,;4.53,-18,;4.53,-16.45,;5.86,-15.68,;7.2,-16.44,;8.52,-15.67,;9.86,-16.43,;9.87,-17.98,;8.53,-18.76,;7.2,-17.99,;5.86,-18.77,;11.19,-15.65,;11.17,-14.11,;12.53,-16.41,;13.86,-15.63,;15.34,-16.02,;15.74,-14.52,;14.24,-14.14,;17.22,-14.92,;17.62,-13.43,;16.13,-13.03,;18.95,-12.66,;18.17,-11.32,;19.72,-11.32,;20.29,-13.43,)| Show InChI InChI=1S/C21H26N2O3/c1-20(2,25)15-8-21(9-15)10-16(11-21)23-19(24)14-6-13-4-5-17(26-3)7-18(13)22-12-14/h4-7,12,15-16,25H,8-11H2,1-3H3,(H,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.20 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R... |
Bioorg Med Chem 27: 1456-1478 (2019)
Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00 |
More data for this
Ligand-Target Pair | |
Hematopoietic prostaglandin D synthase
(Homo sapiens (Human)) | BDBM50526495
(CHEMBL4452633)Show InChI InChI=1S/C19H20N4O2S/c1-25-16-3-2-13-10-14(12-21-17(13)11-16)18(24)22-15-4-7-23(8-5-15)19-20-6-9-26-19/h2-3,6,9-12,15H,4-5,7-8H2,1H3,(H,22,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.70 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R... |
Bioorg Med Chem 27: 1456-1478 (2019)
Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50112615
(CHEMBL3608785)Show SMILES Cc1ccc(CNC(=O)Nc2ccccc2)cc1NC(=O)c1cnc2ccccn12 Show InChI InChI=1S/C23H21N5O2/c1-16-10-11-17(14-25-23(30)26-18-7-3-2-4-8-18)13-19(16)27-22(29)20-15-24-21-9-5-6-12-28(20)21/h2-13,15H,14H2,1H3,(H,27,29)(H2,25,26,30) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method |
ACS Med Chem Lett 6: 798-803 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G |
More data for this
Ligand-Target Pair | |
Hematopoietic prostaglandin D synthase
(Homo sapiens (Human)) | BDBM50526485
(CHEMBL4473072)Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC(F)F)ccc2c1 |r,wU:7.10,wD:4.3,(19.66,-11.66,;20.44,-13,;21.21,-11.66,;21.78,-13.76,;19.12,-13.78,;17.78,-13.01,;16.44,-13.79,;16.46,-15.32,;17.8,-16.09,;19.12,-15.32,;15.13,-16.1,;13.79,-15.34,;13.78,-13.8,;12.47,-16.12,;12.48,-17.67,;11.14,-18.44,;9.81,-17.68,;8.47,-18.45,;7.14,-17.68,;5.81,-18.45,;4.47,-17.68,;3.14,-18.45,;4.48,-16.14,;7.14,-16.14,;8.47,-15.37,;9.81,-16.13,;11.13,-15.36,)| Show InChI InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 9.90 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R... |
Bioorg Med Chem 27: 1456-1478 (2019)
Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Hematopoietic prostaglandin D synthase
(Homo sapiens (Human)) | BDBM50526492
(CHEMBL4454901)Show SMILES COc1ccc2cc(cnc2c1)C(=O)N[C@H]1CC[C@@H](CC1)NCC(F)(F)F |r,wU:15.16,wD:18.23,(2.46,-40.3,;3.79,-41.07,;5.13,-40.3,;5.13,-38.76,;6.46,-37.99,;7.8,-38.75,;9.12,-37.98,;10.46,-38.74,;10.47,-40.29,;9.13,-41.06,;7.8,-40.3,;6.46,-41.07,;11.78,-37.96,;11.77,-36.42,;13.12,-38.72,;14.45,-37.94,;14.43,-36.4,;15.76,-35.63,;17.1,-36.39,;17.11,-37.93,;15.78,-38.7,;18.43,-35.61,;18.43,-34.07,;19.75,-33.29,;20.95,-32.58,;21.26,-33.85,;19.99,-31.7,)| Show InChI InChI=1S/C19H22F3N3O2/c1-27-16-7-2-12-8-13(10-23-17(12)9-16)18(26)25-15-5-3-14(4-6-15)24-11-19(20,21)22/h2,7-10,14-15,24H,3-6,11H2,1H3,(H,25,26)/t14-,15- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R... |
Bioorg Med Chem 27: 1456-1478 (2019)
Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00 |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4958
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-methylpropyl)...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCc1ccccc1)CC(C)C |r,c:3| Show InChI InChI=1S/C21H29N3O5/c1-13(2)12-24(10-9-15-7-5-4-6-8-15)20(26)19-18(23-14(3)25)16(22)11-17(29-19)21(27)28/h4-8,11,13,16,18-19H,9-10,12,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development Limited
Curated by ChEMBL
| Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A |
J Med Chem 41: 798-807 (1998)
Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK |
More data for this
Ligand-Target Pair | |
Hematopoietic prostaglandin D synthase
(Homo sapiens (Human)) | BDBM50526486
(CHEMBL4526974)Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC(F)(F)F)ccc2c1 |r,wU:7.10,wD:4.3,(60.01,-18.28,;60.78,-19.61,;61.55,-18.27,;62.13,-20.38,;59.46,-20.39,;58.12,-19.63,;56.79,-20.41,;56.81,-21.94,;58.14,-22.71,;59.47,-21.93,;55.48,-22.72,;54.14,-21.96,;54.13,-20.42,;52.82,-22.74,;52.83,-24.29,;51.49,-25.06,;50.16,-24.3,;48.83,-25.08,;47.49,-24.31,;46.16,-25.07,;44.83,-24.3,;43.61,-23.6,;44.57,-22.72,;43.32,-24.88,;47.5,-22.76,;48.82,-21.99,;50.16,-22.75,;51.48,-21.98,)| Show InChI InChI=1S/C20H23F3N2O3/c1-19(2,27)14-4-6-15(7-5-14)25-18(26)13-9-12-3-8-16(28-20(21,22)23)10-17(12)24-11-13/h3,8-11,14-15,27H,4-7H2,1-2H3,(H,25,26)/t14-,15- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R... |
Bioorg Med Chem 27: 1456-1478 (2019)
Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00 |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM50288445
((4S,5R,6R)-5-Acetylamino-6-dibutylcarbamoyl-4-guan...)Show SMILES [#6]-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]-[#6])-[#6](=O)-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O |c:13| Show InChI InChI=1S/C18H31N5O5/c1-4-6-8-23(9-7-5-2)16(25)15-14(21-11(3)24)12(22-18(19)20)10-13(28-15)17(26)27/h10,12,14-15H,4-9H2,1-3H3,(H,21,24)(H,26,27)(H4,19,20,22)/t12-,14+,15+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Hematopoietic prostaglandin D synthase
(Homo sapiens (Human)) | BDBM50526498
(CHEMBL4530713)Show InChI InChI=1S/C20H18N2O2/c1-24-16-8-6-14-10-15(12-21-19(14)11-16)20(23)22-18-9-7-13-4-2-3-5-17(13)18/h2-6,8,10-12,18H,7,9H2,1H3,(H,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R... |
Bioorg Med Chem 27: 1456-1478 (2019)
Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00 |
More data for this
Ligand-Target Pair | |
Hematopoietic prostaglandin D synthase
(Homo sapiens (Human)) | BDBM50526514
(CHEMBL4443093)Show SMILES COc1ccc2cc(cnc2c1)C(=O)Nc1cc([nH]n1)-c1ccccc1 Show InChI InChI=1S/C20H16N4O2/c1-26-16-8-7-14-9-15(12-21-17(14)10-16)20(25)22-19-11-18(23-24-19)13-5-3-2-4-6-13/h2-12H,1H3,(H2,22,23,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R... |
Bioorg Med Chem 27: 1456-1478 (2019)
Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50112617
(CHEMBL3608786)Show SMILES Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12 Show InChI InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method |
ACS Med Chem Lett 6: 798-803 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G |
More data for this
Ligand-Target Pair | |
Hematopoietic prostaglandin D synthase
(Homo sapiens (Human)) | BDBM50526487
(CHEMBL4458862)Show SMILES Cn1nnnc1N1CCC(CC1)NC(=O)c1cnc2cc(OC(F)F)ccc2c1 Show InChI InChI=1S/C18H19F2N7O2/c1-26-18(23-24-25-26)27-6-4-13(5-7-27)22-16(28)12-8-11-2-3-14(29-17(19)20)9-15(11)21-10-12/h2-3,8-10,13,17H,4-7H2,1H3,(H,22,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R... |
Bioorg Med Chem 27: 1456-1478 (2019)
Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00 |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...) | BDBM4948
((2R,3R,4S)-4-amino-3-acetamido-2-[nonyl(propyl)car...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCCCCCCCC |r,c:3| Show InChI InChI=1S/C21H37N3O5/c1-4-6-7-8-9-10-11-13-24(12-5-2)20(26)19-18(23-15(3)25)16(22)14-17(29-19)21(27)28/h14,16,18-19H,4-13,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of influenza A sialidase (neuraminidase) |
Bioorg Med Chem Lett 6: 2931-2936 (1996)
Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM |
More data for this
Ligand-Target Pair | |
Search and Browse
