Ligand ID: CE9


Drugbank ID:
DB06811
(Polidocanol)


Indication:
Polidocanol is a sclerosing agent indicated to treat uncomplicated spider veins and uncomplicated reticular veins in the lower extremity.

Get human targets for CE9 in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'CE9' AND SARS-RELATED PROTEINS ONLY

1) User may click on the DrReposER ID (the first column) to get information on the binding sites and drug molecule.
2) Click View (the second last column) to view matched residues and superposition in the NGL viewer (upper right part).
3) User may also click on the Dock (the last column) to get script for molecular docking in UCSF Chimera throuh AutoDock Vina.

DrReposER ID / Desc. Hit
PDBID		 Hit
Macromolecule		 Res.
Matches		 View Interface RMSD Seq.
Identity (%)		 HETATM Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		1wnc E2 GLYCOPROTEIN
(SARSr-CoV)		5 / 12
ALA F 926
LEU F 930
THR E 923
LEU F 920
THR F 921
1.58A16.43
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
ALA C 150
LEU C 153
ALA C 154
PHE C  80
TYR C  73
1.46A21.37
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		3e9s NSP3
(SARSr-CoV)		5 / 12
ALA A 150
LEU A 153
ALA A 154
PHE A  80
TYR A  73
1.51A21.24
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		3i6k HLA, A-2
MEMBRANE
GLYCOPROTEIN PEPTIDE
(Homo
sapiens;
SARS-COV
TJF)		5 / 12
ALA C   8
LEU C   6
TYR A  84
LEU A  81
THR A  80
1.48A14.75
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		3i6l BETA-2-MICROGLOBULIN
HLA, A-24
(Homo
sapiens)		5 / 12
MET E   0
ALA D 117
LEU D  95
PHE E  62
PRO E  32
1.49A13.35
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		3iwm 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
ALA B 267
LEU B 268
ALA B 266
PHE B 230
PHE B 223
1.57A21.91
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		3scl ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		5 / 12
LEU B 418
ALA B 413
PHE B 369
TYR B 587
LEU B 410
1.55A22.37
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		4m0w REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 12
ALA A 150
LEU A 153
ALA A 154
PHE A  80
TYR A  73
1.48A20.42
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		4ovz PAPAIN-LIKE
PROTEINASE
(SARS-COV
Urbani)		5 / 12
ALA B 150
LEU B 153
ALA B 154
PHE B  80
TYR B  73
1.45A20.70
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		5e6j REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
ALA D 150
LEU D 153
ALA D 154
PHE D  80
TYR D  73
1.51A20.47
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		5tl7 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
ALA D 150
LEU D 153
ALA D 154
PHE D  80
TYR D  73
1.47A21.24
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		5x4s SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
ALA A 139
ALA A 237
THR A 247
PHE A  76
LEU A 235
1.55A20.37
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		6 / 12
LEU C 983
THR C 988
PHE A 741
TYR A 738
LEU A 983
THR A 980
1.48A15.13
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		5y3q REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 12
ALA A 150
LEU A 153
ALA A 154
PHE A  80
TYR A  73
1.48A20.42
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
LEU B 983
THR B 988
TYR A 738
LEU A 983
THR A 980
1.36A15.35
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		6acg ACE2
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARSr-CoV)		5 / 12
ALA D  36
HIS D  34
PHE D  28
THR D  27
TYR C 440
1.36A22.37
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		6cs0 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
ALA C 139
ALA C 237
PHE C 238
THR C 247
PHE C  22
1.06A15.31
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		6m17 ACE2
(Homo
sapiens)		5 / 12
LEU B 370
ALA B 372
PHE B 308
THR B 362
PRO B 346
1.55A19.30
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		6nus NSP12
(SARSr-CoV)		5 / 12
ALA A 863
LEU A 862
PHE A 594
TYR A 916
PRO A 830
1.56A16.84
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		6vw1 ACE2
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		5 / 12
LEU A  29
PHE A  32
PHE E 456
TYR E 421
LEU E 455
1.57A22.31
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5K9D_A_CE9A402_0
(DIHYDROOROTATE
DEHYDROGENASE
(QUINONE),
MITOCHONDRIAL)		6yla HEAVY CHAIN
(Homo
sapiens)		5 / 12
ALA H  88
ALA H 118
PHE H 150
TYR H 180
LEU H 179
1.66A20.81
None
MLI  H 301 ( 4.4A)
MLI  H 301 ( 4.7A)
None
MLI  H 301 ( 4.9A)