Found 185 hits with Last Name = 'madar' and Initial = 's' 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 |
|---|
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM445524
(2-{7-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)Show SMILES Cc1nnn(C)c1-c1ccc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)C(C)(C)O Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-10-11-24-25(16-22)35(26-17-23(30(2,3)36)18-31-27(24)26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2
(Homo sapiens (Human)) | BDBM297163
(2-{8-Fluoro-3-[4-(2H3)methyl-1-methyl-1H-1,2,3-tri...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(c(F)cc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
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/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM445527
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wU:11.11,(5.87,4.1,;5.87,2.56,;7.24,1.86,;7,.34,;5.48,.1,;4.71,-1.23,;4.78,1.47,;3.3,1.87,;2.27,.73,;.76,1.05,;-.49,.14,;-.49,-1.4,;.85,-2.17,;2.18,-1.4,;3.51,-2.17,;3.51,-3.71,;2.18,-4.48,;.85,-3.71,;-1.82,-2.17,;-3.15,-1.4,;-4.49,-2.17,;-4.49,-3.71,;-3.15,-4.48,;-1.82,-3.71,;-1.73,1.05,;-3.24,.73,;-4.27,1.87,;-3.79,3.33,;-2.29,3.65,;-1.26,2.51,;.28,2.51,;1.31,3.65,;2.82,3.33,;3.85,4.48,;-5.76,1.47,;-6.85,2.56,;-6.16,-.02,;-7.24,1.07,)| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50579853
(CHEMBL5075294)Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](CCC)c3ncccc3F)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.18,(54.77,-34.94,;56.32,-34.94,;57.07,-36.27,;55.78,-36.06,;57.04,-33.58,;58.57,-33.38,;58.84,-31.86,;57.49,-31.13,;57.28,-29.61,;56.38,-32.2,;54.86,-31.93,;53.87,-33.1,;52.35,-32.82,;51.14,-33.77,;51.2,-35.31,;49.89,-36.12,;48.54,-35.4,;47.23,-36.21,;52.55,-36.03,;53.85,-35.22,;55.21,-35.93,;55.27,-37.48,;53.96,-38.3,;52.6,-37.57,;51.29,-38.38,;49.87,-32.9,;48.39,-33.26,;47.33,-32.16,;47.76,-30.69,;49.25,-30.33,;50.3,-31.44,;51.84,-31.37,;52.83,-30.2,;54.34,-30.47,;55.33,-29.29,;45.84,-32.53,;45.41,-34.01,;44.34,-32.93,;44.77,-31.42,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50579851
(CHEMBL5084198)Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ncccc3F)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.22,(13.75,-33.71,;15.3,-33.71,;16.06,-35.04,;14.76,-34.83,;16.03,-32.35,;17.55,-32.15,;17.83,-30.63,;16.47,-29.9,;16.26,-28.37,;15.36,-30.97,;13.85,-30.69,;12.85,-31.87,;11.34,-31.59,;10.13,-32.54,;10.18,-34.08,;8.87,-34.89,;7.52,-34.16,;6.22,-34.97,;6.26,-36.51,;7.62,-37.24,;8.93,-36.43,;11.54,-34.8,;12.84,-33.99,;14.19,-34.7,;14.25,-36.25,;12.94,-37.06,;11.58,-36.34,;10.27,-37.15,;8.85,-31.67,;7.37,-32.03,;6.32,-30.93,;6.75,-29.46,;8.23,-29.1,;9.29,-30.2,;10.82,-30.14,;11.81,-28.97,;13.32,-29.24,;14.31,-28.06,;4.82,-31.3,;4.39,-32.78,;3.32,-31.69,;3.75,-30.19,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM445528
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1ccc2c3ncc(cc3n([C@@H](C3CCOCC3)c3ccccc3)c2c1F)C(C)(C)O |r,wU:18.19,(5.87,4.29,;5.87,2.75,;7.24,2.05,;7,.53,;5.48,.29,;4.71,-1.04,;4.78,1.66,;3.3,2.06,;2.82,3.52,;1.31,3.84,;.28,2.7,;-1.26,2.7,;-2.29,3.84,;-3.79,3.52,;-4.27,2.06,;-3.24,.92,;-1.73,1.24,;-.49,.33,;-.49,-1.21,;.85,-1.98,;2.18,-1.21,;3.51,-1.98,;3.51,-3.52,;2.18,-4.29,;.85,-3.52,;-1.82,-1.98,;-3.15,-1.21,;-4.49,-1.98,;-4.49,-3.52,;-3.15,-4.29,;-1.82,-3.52,;.76,1.24,;2.27,.92,;2.74,-.55,;-5.76,1.66,;-6.85,2.75,;-6.16,.17,;-7.24,1.26,)| Show InChI InChI=1S/C30H32FN5O2/c1-18-27(35(4)34-33-18)22-10-11-23-26-24(16-21(17-32-26)30(2,3)37)36(29(23)25(22)31)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28,37H,12-15H2,1-4H3/t28-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50579852
(CHEMBL5090513)Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3cc(C)on3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.22,(33.12,-33.94,;34.66,-33.94,;35.42,-35.27,;34.12,-35.06,;35.39,-32.58,;36.91,-32.38,;37.19,-30.86,;35.83,-30.13,;35.62,-28.61,;34.72,-31.2,;33.21,-30.93,;32.21,-32.1,;30.7,-31.82,;29.49,-32.77,;29.54,-34.31,;28.23,-35.12,;26.88,-34.39,;25.58,-35.2,;25.62,-36.74,;26.98,-37.47,;28.29,-36.66,;30.9,-35.03,;31.11,-36.55,;32.63,-36.82,;33.3,-38.2,;33.35,-35.46,;32.29,-34.35,;28.21,-31.9,;26.73,-32.26,;25.68,-31.16,;26.11,-29.69,;27.6,-29.33,;28.65,-30.44,;30.18,-30.37,;31.17,-29.2,;32.68,-29.47,;33.67,-28.29,;24.18,-31.53,;23.75,-33.01,;22.68,-31.92,;23.12,-30.42,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM445524
(2-{7-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)Show SMILES Cc1nnn(C)c1-c1ccc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)C(C)(C)O Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-10-11-24-25(16-22)35(26-17-23(30(2,3)36)18-31-27(24)26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM50579853
(CHEMBL5075294)Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](CCC)c3ncccc3F)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.18,(54.77,-34.94,;56.32,-34.94,;57.07,-36.27,;55.78,-36.06,;57.04,-33.58,;58.57,-33.38,;58.84,-31.86,;57.49,-31.13,;57.28,-29.61,;56.38,-32.2,;54.86,-31.93,;53.87,-33.1,;52.35,-32.82,;51.14,-33.77,;51.2,-35.31,;49.89,-36.12,;48.54,-35.4,;47.23,-36.21,;52.55,-36.03,;53.85,-35.22,;55.21,-35.93,;55.27,-37.48,;53.96,-38.3,;52.6,-37.57,;51.29,-38.38,;49.87,-32.9,;48.39,-33.26,;47.33,-32.16,;47.76,-30.69,;49.25,-30.33,;50.3,-31.44,;51.84,-31.37,;52.83,-30.2,;54.34,-30.47,;55.33,-29.29,;45.84,-32.53,;45.41,-34.01,;44.34,-32.93,;44.77,-31.42,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM297146
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r| Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM445515
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-9-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cc(F)c2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-23(31)26-24(15-21)36(25-16-22(30(2,3)37)17-32-27(25)26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM445527
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wU:11.11,(5.87,4.1,;5.87,2.56,;7.24,1.86,;7,.34,;5.48,.1,;4.71,-1.23,;4.78,1.47,;3.3,1.87,;2.27,.73,;.76,1.05,;-.49,.14,;-.49,-1.4,;.85,-2.17,;2.18,-1.4,;3.51,-2.17,;3.51,-3.71,;2.18,-4.48,;.85,-3.71,;-1.82,-2.17,;-3.15,-1.4,;-4.49,-2.17,;-4.49,-3.71,;-3.15,-4.48,;-1.82,-3.71,;-1.73,1.05,;-3.24,.73,;-4.27,1.87,;-3.79,3.33,;-2.29,3.65,;-1.26,2.51,;.28,2.51,;1.31,3.65,;2.82,3.33,;3.85,4.48,;-5.76,1.47,;-6.85,2.56,;-6.16,-.02,;-7.24,1.07,)| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297236
(2-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-methoxy-5-...)Show SMILES COc1cc2c(cc1C(C)(C)O)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)-c1c(C)nnn1C |r| Show InChI InChI=1S/C31H35N5O3/c1-19-29(35(4)34-33-19)22-15-26-28(32-18-22)23-16-27(38-5)24(31(2,3)37)17-25(23)36(26)30(20-9-7-6-8-10-20)21-11-13-39-14-12-21/h6-10,15-18,21,30,37H,11-14H2,1-5H3/t30-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297146
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r| Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | PDB
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TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297070
(5-{7-Methanesulfonyl-5-[(S)-oxan-4-yl(phenyl)methy...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)S(C)(=O)=O |r| Show InChI InChI=1S/C28H29N5O3S/c1-18-27(32(2)31-30-18)21-15-25-26(29-17-21)23-10-9-22(37(3,34)35)16-24(23)33(25)28(19-7-5-4-6-8-19)20-11-13-36-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3/t28-/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297163
(2-{8-Fluoro-3-[4-(2H3)methyl-1-methyl-1H-1,2,3-tri...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(c(F)cc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297162
(2-{6-Fluoro-3-[4-(2H3)methyl-1-methyl-1H-1,2,3-tri...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1c(F)c(ccc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32FN5O2/c1-18-27(35(4)34-33-18)21-16-24-26(32-17-21)22-10-11-23(30(2,3)37)25(31)29(22)36(24)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28,37H,12-15H2,1-4H3/t28-/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM445527
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wU:11.11,(5.87,4.1,;5.87,2.56,;7.24,1.86,;7,.34,;5.48,.1,;4.71,-1.23,;4.78,1.47,;3.3,1.87,;2.27,.73,;.76,1.05,;-.49,.14,;-.49,-1.4,;.85,-2.17,;2.18,-1.4,;3.51,-2.17,;3.51,-3.71,;2.18,-4.48,;.85,-3.71,;-1.82,-2.17,;-3.15,-1.4,;-4.49,-2.17,;-4.49,-3.71,;-3.15,-4.48,;-1.82,-3.71,;-1.73,1.05,;-3.24,.73,;-4.27,1.87,;-3.79,3.33,;-2.29,3.65,;-1.26,2.51,;.28,2.51,;1.31,3.65,;2.82,3.33,;3.85,4.48,;-5.76,1.47,;-6.85,2.56,;-6.16,-.02,;-7.24,1.07,)| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
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TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | 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
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Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297144
(2-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-9-methoxy-5-...)Show SMILES COc1cc(cc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c12)-c1c(C)nnn1C)C(C)(C)O |r| Show InChI InChI=1S/C31H35N5O3/c1-19-29(35(4)34-33-19)22-15-25-28(32-18-22)27-24(16-23(31(2,3)37)17-26(27)38-5)36(25)30(20-9-7-6-8-10-20)21-11-13-39-14-12-21/h6-10,15-18,21,30,37H,11-14H2,1-5H3/t30-/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297146
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r| Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | PDB
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| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297268
(2-{6-Chloro-3-[4-(2H3)methyl-1-methyl-1H-1,2,3-tri...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1c(Cl)c(ccc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32ClN5O2/c1-18-27(35(4)34-33-18)21-16-24-26(32-17-21)22-10-11-23(30(2,3)37)25(31)29(22)36(24)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28,37H,12-15H2,1-4H3/t28-/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297146
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r| Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM445527
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wU:11.11,(5.87,4.1,;5.87,2.56,;7.24,1.86,;7,.34,;5.48,.1,;4.71,-1.23,;4.78,1.47,;3.3,1.87,;2.27,.73,;.76,1.05,;-.49,.14,;-.49,-1.4,;.85,-2.17,;2.18,-1.4,;3.51,-2.17,;3.51,-3.71,;2.18,-4.48,;.85,-3.71,;-1.82,-2.17,;-3.15,-1.4,;-4.49,-2.17,;-4.49,-3.71,;-3.15,-4.48,;-1.82,-3.71,;-1.73,1.05,;-3.24,.73,;-4.27,1.87,;-3.79,3.33,;-2.29,3.65,;-1.26,2.51,;.28,2.51,;1.31,3.65,;2.82,3.33,;3.85,4.48,;-5.76,1.47,;-6.85,2.56,;-6.16,-.02,;-7.24,1.07,)| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
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| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM50579851
(CHEMBL5084198)Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ncccc3F)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.22,(13.75,-33.71,;15.3,-33.71,;16.06,-35.04,;14.76,-34.83,;16.03,-32.35,;17.55,-32.15,;17.83,-30.63,;16.47,-29.9,;16.26,-28.37,;15.36,-30.97,;13.85,-30.69,;12.85,-31.87,;11.34,-31.59,;10.13,-32.54,;10.18,-34.08,;8.87,-34.89,;7.52,-34.16,;6.22,-34.97,;6.26,-36.51,;7.62,-37.24,;8.93,-36.43,;11.54,-34.8,;12.84,-33.99,;14.19,-34.7,;14.25,-36.25,;12.94,-37.06,;11.58,-36.34,;10.27,-37.15,;8.85,-31.67,;7.37,-32.03,;6.32,-30.93,;6.75,-29.46,;8.23,-29.1,;9.29,-30.2,;10.82,-30.14,;11.81,-28.97,;13.32,-29.24,;14.31,-28.06,;4.82,-31.3,;4.39,-32.78,;3.32,-31.69,;3.75,-30.19,)| | PDB
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| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50594425
(CHEMBL5189057)Show SMILES COC(C)(C)c1ccc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)-c1c(C)nnn1C |r| | PDB
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| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3
(Homo sapiens (Human)) | BDBM297163
(2-{8-Fluoro-3-[4-(2H3)methyl-1-methyl-1H-1,2,3-tri...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(c(F)cc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
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| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297070
(5-{7-Methanesulfonyl-5-[(S)-oxan-4-yl(phenyl)methy...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)S(C)(=O)=O |r| Show InChI InChI=1S/C28H29N5O3S/c1-18-27(32(2)31-30-18)21-15-25-26(29-17-21)23-10-9-22(37(3,34)35)16-24(23)33(25)28(19-7-5-4-6-8-19)20-11-13-36-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3/t28-/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | 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
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Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | 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
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Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | 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
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Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | BDBM4972
((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(3-phenylphen...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1cccc(c1)-c1ccccc1 |r,c:3| Show InChI InChI=1S/C26H31N3O5/c1-3-13-29(14-12-18-8-7-11-20(15-18)19-9-5-4-6-10-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33/h4-11,15-16,21,23-24H,3,12-14,27H2,1-2H3,(H,28,30)(H,32,33)/t21-,23+,24+/m0/s1 | PDB
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Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297283
(2-[8-Chloro-3-(dimethyl-1H-1,2,3-triazol-5-yl)-5-[...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(c(Cl)cc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32ClN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
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| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM50579852
(CHEMBL5090513)Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3cc(C)on3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.22,(33.12,-33.94,;34.66,-33.94,;35.42,-35.27,;34.12,-35.06,;35.39,-32.58,;36.91,-32.38,;37.19,-30.86,;35.83,-30.13,;35.62,-28.61,;34.72,-31.2,;33.21,-30.93,;32.21,-32.1,;30.7,-31.82,;29.49,-32.77,;29.54,-34.31,;28.23,-35.12,;26.88,-34.39,;25.58,-35.2,;25.62,-36.74,;26.98,-37.47,;28.29,-36.66,;30.9,-35.03,;31.11,-36.55,;32.63,-36.82,;33.3,-38.2,;33.35,-35.46,;32.29,-34.35,;28.21,-31.9,;26.73,-32.26,;25.68,-31.16,;26.11,-29.69,;27.6,-29.33,;28.65,-30.44,;30.18,-30.37,;31.17,-29.2,;32.68,-29.47,;33.67,-28.29,;24.18,-31.53,;23.75,-33.01,;22.68,-31.92,;23.12,-30.42,)| | PDB
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Reactome pathway
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| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | 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
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Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | 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
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297312
(2-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1c(F)c(ccc21)C(C)(O)C(F)(F)F |r| Show InChI InChI=1S/C30H29F4N5O2/c1-17-26(38(3)37-36-17)20-15-23-25(35-16-20)21-9-10-22(29(2,40)30(32,33)34)24(31)28(21)39(23)27(18-7-5-4-6-8-18)19-11-13-41-14-12-19/h4-10,15-16,19,27,40H,11-14H2,1-3H3/t27-,29?/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | BDBM4966
((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(3-hydroxyphe...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1cccc(O)c1 |r,c:3| Show InChI InChI=1S/C20H27N3O6/c1-3-8-23(9-7-13-5-4-6-14(25)10-13)19(26)18-17(22-12(2)24)15(21)11-16(29-18)20(27)28/h4-6,10-11,15,17-18,25H,3,7-9,21H2,1-2H3,(H,22,24)(H,27,28)/t15-,17+,18+/m0/s1 | PDB
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Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM445515
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-9-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cc(F)c2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-23(31)26-24(15-21)36(25-16-22(30(2,3)37)17-32-27(25)26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
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| PC cid
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| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | 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
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | 6.5 | 37 |
Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | 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
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza B virus) | BDBM4934
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...)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@H](-[#8])-[#6@H](-[#8])-[#6]-[#8] |r,c:3| 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
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Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | 6.5 | 37 |
Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM445528
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1ccc2c3ncc(cc3n([C@@H](C3CCOCC3)c3ccccc3)c2c1F)C(C)(C)O |r,wU:18.19,(5.87,4.29,;5.87,2.75,;7.24,2.05,;7,.53,;5.48,.29,;4.71,-1.04,;4.78,1.66,;3.3,2.06,;2.82,3.52,;1.31,3.84,;.28,2.7,;-1.26,2.7,;-2.29,3.84,;-3.79,3.52,;-4.27,2.06,;-3.24,.92,;-1.73,1.24,;-.49,.33,;-.49,-1.21,;.85,-1.98,;2.18,-1.21,;3.51,-1.98,;3.51,-3.52,;2.18,-4.29,;.85,-3.52,;-1.82,-1.98,;-3.15,-1.21,;-4.49,-1.98,;-4.49,-3.52,;-3.15,-4.29,;-1.82,-3.52,;.76,1.24,;2.27,.92,;2.74,-.55,;-5.76,1.66,;-6.85,2.75,;-6.16,.17,;-7.24,1.26,)| Show InChI InChI=1S/C30H32FN5O2/c1-18-27(35(4)34-33-18)22-10-11-23-26-24(16-21(17-32-26)30(2,3)37)36(29(23)25(22)31)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28,37H,12-15H2,1-4H3/t28-/m1/s1 | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50594424
(CHEMBL5172933)Show SMILES CC(C)c1ccc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)-c1c(C)nnn1C |r| | PDB
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| PC cid
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| Article
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | 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
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| CHEMBL
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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
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | BDBM4946
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(2-phe...)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]-c1ccccc1 |r,c:3| 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
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PC sid
UniChem
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | BDBM4934
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...)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@H](-[#8])-[#6@H](-[#8])-[#6]-[#8] |r,c:3| 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
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PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | 6.5 | 37 |
Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | BDBM4965
((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(3-methoxyphe...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1cccc(OC)c1 |r,c:3| Show InChI InChI=1S/C21H29N3O6/c1-4-9-24(10-8-14-6-5-7-15(11-14)29-3)20(26)19-18(23-13(2)25)16(22)12-17(30-19)21(27)28/h5-7,11-12,16,18-19H,4,8-10,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
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| PC cid
PC sid
UniChem
Similars
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PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | BDBM4935
((2R,3R,4S)-4-amino-2-[(2,5-dimethylpyrrolidin-1-yl...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N1C(C)CCC1C |r,c:3| Show InChI InChI=1S/C15H23N3O5/c1-7-4-5-8(2)18(7)14(20)13-12(17-9(3)19)10(16)6-11(23-13)15(21)22/h6-8,10,12-13H,4-5,16H2,1-3H3,(H,17,19)(H,21,22)/t7?,8?,10-,12+,13+/m0/s1 | PDB
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UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (A/Singapore/1/57(H2N2))) | BDBM4968
((2R,3R,4S)-4-amino-2-{[2-(2,4-dichlorophenyl)ethyl...)Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccc(Cl)cc1Cl |r,c:3| Show InChI InChI=1S/C20H25Cl2N3O5/c1-3-7-25(8-6-12-4-5-13(21)9-14(12)22)19(27)18-17(24-11(2)26)15(23)10-16(30-18)20(28)29/h4-5,9-10,15,17-18H,3,6-8,23H2,1-2H3,(H,24,26)(H,28,29)/t15-,17+,18+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development Limited
| Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura... |
J Med Chem 41: 787-97 (1998)
Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G |
More data for this
Ligand-Target Pair | |
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