Ligand ID: IZP


Drugbank ID:
DB01050
(Ibuprofen)


Indication:
For symptomatic treatment of rheumatoid arthritis, juvenile rheumatoid arthritis and osteoarthritis. May be used to treat mild to moderate pain and for the management of dysmenorrhea. May be used to reduce fever. Has been used with some success for treating ankylosing spondylitis, gout and psoriatic arthritis. May reduce pain, fever and inflammation of pericarditis. May be used IV with opiates to relieve moderate to severe pain. Ibuprofen lysine may be used IV to treat patent ductus arteriosus (PDA) in premature neonates.

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'IZP' AND SARS-COV-2 / COVID-19 STRUCTURES

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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		5r7z 3C-LIKE PROTEINASE
(SARS-CoV-2)		4 / 5
LEU A 227
PHE A 230
PRO A 241
ALA A 234
1.78A20.66
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		5rfc 3C-LIKE PROTEINASE
(SARS-CoV-2)		4 / 5
LEU A 227
PHE A 230
PRO A 241
ALA A 234
1.77A16.75
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		6vsb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 5
LEU B 293
PHE B  58
ARG B 273
PRO B  57
1.54A14.53
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		6vyb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 5
LEU B 293
PHE B  58
ARG B 273
PRO B  57
1.57A15.43
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6w4h NSP16
(SARS-CoV-2)		5 / 12
PHE A6954
ASP A6923
ARG A6864
ILE A7088
VAL A6916
1.71A18.37
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6w75 NSP16
(SARS-CoV-2)		5 / 12
PHE A6954
ASP A6923
ARG A6864
ILE A7088
VAL A6916
1.66A21.74
None
None
FMT  A7106 ( 2.6A)
None
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6w75 NSP16
(SARS-CoV-2)		5 / 12
PHE C6954
ASP C6923
ARG C6864
ILE C7088
VAL C6916
1.62A21.74
None
None
FMT  C7106 ( 2.7A)
None
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
PHE A 173
MET A 169
VAL A 165
ASP A 302
ARG A 183
1.27A19.31
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
PHE C 173
MET C 169
VAL C 165
PRO C 240
ARG C 183
1.74A19.31
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
PHE C 173
MET C 169
VAL C 165
ASP C 302
ARG C 183
1.38A19.31
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
PHE B 173
MET B 169
VAL B 165
ASP B 302
ARG B 183
1.26A19.31
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
PHE B 173
MET B 169
VAL B 165
PRO B 240
ARG B 183
1.56A19.31
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6wjt 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
PHE C6954
ASP C6923
ARG C6864
ILE C7088
VAL C6916
1.62A18.37
None
None
FMT  C7103 (-2.8A)
None
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6wjt 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
PHE A6954
ASP A6923
ARG A6864
ILE A7088
VAL A6916
1.66A18.37
None
None
FMT  A7106 (-2.8A)
None
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6wkq NSP16
(SARS-CoV-2)		5 / 12
PHE C6954
ASP C6923
ARG C6864
ILE C7088
VAL C6916
1.62A18.37
None
None
FMT  C7106 ( 2.7A)
None
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6wkq NSP16
(SARS-CoV-2)		5 / 12
PHE A6954
ASP A6923
ARG A6864
ILE A7088
VAL A6916
1.66A18.37
None
None
FMT  A7109 ( 2.7A)
None
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		6wrh NSP3
(SARS-CoV-2)		5 / 12
PHE A 173
MET A 169
VAL A 165
ASP A 302
ARG A 183
1.26A19.86
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		6yb7 REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		4 / 5
LEU A 227
PHE A 230
PRO A 241
ALA A 234
1.74A17.17
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		6ynq REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		4 / 5
LEU A 227
PHE A 230
PRO A 241
ALA A 234
1.80A19.62
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		7btf NSP12
(SARS-CoV-2)		5 / 12
ARG A 392
ARG A 624
CYH A 395
ARG A 457
TYR A 458
1.69A7.96
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		7bv1 NSP12
(SARS-CoV-2)		5 / 12
ARG A 392
ARG A 624
CYH A 395
ARG A 457
TYR A 458
1.78A7.89
None