Receptor
PDB id Resolution Class Description Source Keywords
6F5U 2.07 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF EBOLAVIRUS GLYCOPROTEIN IN COMPLEX WITH ZAIRE EBOLAVIRUS (STRAIN MAYINGA-76), VIRUS EBOLA VIRUS FILOVIRIDAE ENVELOPE GLYCOPROTEIN PROTEIN INHCOMPLEX IBUPROFEN BENZTROPINE BEPRIDIL PAROXETINE AND SERTRALINE TOREMIFENE VIRAL PROTEIN
Ref.: TARGET IDENTIFICATION AND MODE OF ACTION OF FOUR CH DIVERGENT DRUGS AGAINST EBOLAVIRUS INFECTION. J. MED. CHEM. V. 61 724 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:609;
B:706;
B:707;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
GOL A:608;
A:607;
A:605;
A:606;
B:705;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAG A:603;
A:604;
A:601;
A:602;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA MAN C:1;
Invalid;
none;
submit data
732.686 n/a O=C(N...
UNK UNK UNK UNK UNK UNK UNK A:471;
Invalid;
none;
submit data
n/a n/a
CQN A:610;
Valid;
none;
Kd = 0.29 mM
366.54 C24 H34 N2 O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6F5U 2.07 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF EBOLAVIRUS GLYCOPROTEIN IN COMPLEX WITH ZAIRE EBOLAVIRUS (STRAIN MAYINGA-76), VIRUS EBOLA VIRUS FILOVIRIDAE ENVELOPE GLYCOPROTEIN PROTEIN INHCOMPLEX IBUPROFEN BENZTROPINE BEPRIDIL PAROXETINE AND SERTRALINE TOREMIFENE VIRAL PROTEIN
Ref.: TARGET IDENTIFICATION AND MODE OF ACTION OF FOUR CH DIVERGENT DRUGS AGAINST EBOLAVIRUS INFECTION. J. MED. CHEM. V. 61 724 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6F5U Kd = 0.29 mM CQN C24 H34 N2 O CC(C)COC[C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6F5U Kd = 0.29 mM CQN C24 H34 N2 O CC(C)COC[C....
2 6HS4 ic50 = 3.1 uM GON C23 H26 N4 O3 c1ccc(cc1)....
3 6G95 - RTZ C21 H26 N2 S2 C[N@]1CCCC....
4 6F6I Kd = 0.65 mM 8PR C19 H20 F N O3 c1cc(ccc1[....
5 6G9I Kd = 118 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
6 6HRO ic50 = 0.05 uM GKZ C24 H28 Cl N4 O3 Cc1c(c([nH....
7 6F6N Kd = 0.95 mM SRE C17 H17 Cl2 N CN[C@H]1CC....
8 6G9B Kd = 584 uM IXX C19 H24 N2 CN(C)CCCN1....
9 6F6S Kd = 1.3 mM CXQ C21 H25 N O CN1[C@@H]2....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6F5U Kd = 0.29 mM CQN C24 H34 N2 O CC(C)COC[C....
2 6HS4 ic50 = 3.1 uM GON C23 H26 N4 O3 c1ccc(cc1)....
3 6G95 - RTZ C21 H26 N2 S2 C[N@]1CCCC....
4 6F6I Kd = 0.65 mM 8PR C19 H20 F N O3 c1cc(ccc1[....
5 6G9I Kd = 118 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
6 6HRO ic50 = 0.05 uM GKZ C24 H28 Cl N4 O3 Cc1c(c([nH....
7 6F6N Kd = 0.95 mM SRE C17 H17 Cl2 N CN[C@H]1CC....
8 6G9B Kd = 584 uM IXX C19 H24 N2 CN(C)CCCN1....
9 6F6S Kd = 1.3 mM CXQ C21 H25 N O CN1[C@@H]2....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CQN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BEP 1 1
2 CQN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CQN; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6F5U; Ligand: CQN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6f5u.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6F5U; Ligand: CQN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6f5u.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6F5U; Ligand: CQN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6f5u.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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