Receptor
PDB id Resolution Class Description Source Keywords
6VKE 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF INHIBITOR JNJ-40012665 IN COMPLEX WITH RSV F GLYCOPROTEIN HUMAN RESPIRATORY SYNCYTIAL VIRUS, HUMIMMUNODEFICIENCY VIRUS 1 INHIBITOR COMPLEX VIRAL PROTEIN
Ref.: DISCOVERY OF 3-({5-CHLORO-1-[3-(METHYLSULFONYL) PROPYL]-1H-INDOL-2-YL}METHYL)-1-(2,2,2-TRIFLUOROETH 3-DIHYDRO-2H-IMIDAZO[4,5-C]PYRIDIN-2-ONE (JNJ-53718 POTENT AND ORALLY BIOAVAILABLE FUSION INHIBITOR OF RESPIRATORY SYNCYTIAL VIRUS. J.MED.CHEM.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 F:607;
F:605;
F:608;
F:606;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
CL F:604;
F:603;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
R0S F:602;
 Valid;
 none;
 submit data
501.964 C27 H24 Cl N5 O3 COc1c...
NHE F:601;
 Invalid;
 none;
 submit data
207.29 C8 H17 N O3 S C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KWW 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF INHIBITOR JNJ-53718678 IN COMPLEX WITH RSV F GLYCOPROTEIN HUMAN RESPIRATORY SYNCYTIAL VIRUS, HUMIMMUNODEFICIENCY VIRUS 1 CLASS I VIRAL FUSION PROTEIN RESPIRATORY SYNCYTIAL VIRUS VPROTEIN FUSION INHIBITOR VIRAL PROTEIN-INHIBITOR COMPLEX
Ref.: THERAPEUTIC EFFICACY OF A RESPIRATORY SYNCYTIAL VIR INHIBITOR. NAT COMMUN V. 8 167 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5EA4 Kd = 7.8 nM 5NM C21 H22 Br N5 O3 S CS(=O)(=O)....
2 6VKE - R0S C27 H24 Cl N5 O3 COc1ccc(cc....
3 6VKD - R0P C21 H23 N5 O3 S CS(=O)(=O)....
4 5KWW Kd = 7.4 nM 6YA C21 H20 Cl F3 N4 O3 S CS(=O)(=O)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5EA4 Kd = 7.8 nM 5NM C21 H22 Br N5 O3 S CS(=O)(=O)....
2 6VKE - R0S C27 H24 Cl N5 O3 COc1ccc(cc....
3 6VKD - R0P C21 H23 N5 O3 S CS(=O)(=O)....
4 5KWW Kd = 7.4 nM 6YA C21 H20 Cl F3 N4 O3 S CS(=O)(=O)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5EA4 Kd = 7.8 nM 5NM C21 H22 Br N5 O3 S CS(=O)(=O)....
2 6VKE - R0S C27 H24 Cl N5 O3 COc1ccc(cc....
3 6VKD - R0P C21 H23 N5 O3 S CS(=O)(=O)....
4 5KWW Kd = 7.4 nM 6YA C21 H20 Cl F3 N4 O3 S CS(=O)(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: R0S; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 R0S 1 1
2 6YA 0.513043 0.658824
Similar Ligands (3D)
Ligand no: 1; Ligand: R0S; 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 : 5KWW; Ligand: 6YA; 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: 5kww.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5KWW; Ligand: 6YA; 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: 5kww.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5KWW; Ligand: 6YA; 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: 5kww.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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