Receptor
PDB id Resolution Class Description Source Keywords
5NTW 1.64 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURAL STATES OF RORGT: X-RAY ELUCIDATION OF MOLECULAR M AND BINDING INTERACTIONS FOR NATURAL AND SYNTHETIC COMPOUND HOMO SAPIENS NUCLEAR HORMONE RECEPTOR LIGAND-BINDING DOMAIN INVERSE AGOSIGNALING PROTEIN
Ref.: STRUCTURAL STATES OF ROR GAMMA T: X-RAY ELUCIDATION MOLECULAR MECHANISMS AND BINDING INTERACTIONS FOR N AND SYNTHETIC COMPOUNDS. CHEMMEDCHEM V. 12 1014 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
98N D:601;
C:601;
A:601;
B:601;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.6 nM
552.652 C27 H35 F3 N4 O3 S CCS(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NTW 1.64 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURAL STATES OF RORGT: X-RAY ELUCIDATION OF MOLECULAR M AND BINDING INTERACTIONS FOR NATURAL AND SYNTHETIC COMPOUND HOMO SAPIENS NUCLEAR HORMONE RECEPTOR LIGAND-BINDING DOMAIN INVERSE AGOSIGNALING PROTEIN
Ref.: STRUCTURAL STATES OF ROR GAMMA T: X-RAY ELUCIDATION MOLECULAR MECHANISMS AND BINDING INTERACTIONS FOR N AND SYNTHETIC COMPOUNDS. CHEMMEDCHEM V. 12 1014 2017
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 5NTN - 98H C30 H46 O3 C[C@H](CC/....
2 5NTW ic50 = 0.6 nM 98N C27 H35 F3 N4 O3 S CCS(=O)(=O....
3 5NU1 ic50 = 1 nM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
4 5NTI - C3S C27 H46 O4 S CC(C)CCC[C....
5 6G05 - EF5 C26 H22 N2 O4 S2 CCS(=O)(=O....
6 6G07 Kd = 35.5 nM EEZ C23 H23 Cl N2 O4 S CCS(=O)(=O....
7 6FZU ic50 = 216 uM EE8 C10 H12 Cl N O2 CCOc1ccc(c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5NTN - 98H C30 H46 O3 C[C@H](CC/....
2 5NTW ic50 = 0.6 nM 98N C27 H35 F3 N4 O3 S CCS(=O)(=O....
3 5NU1 ic50 = 1 nM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
4 5NTI - C3S C27 H46 O4 S CC(C)CCC[C....
5 6G05 - EF5 C26 H22 N2 O4 S2 CCS(=O)(=O....
6 6G07 Kd = 35.5 nM EEZ C23 H23 Cl N2 O4 S CCS(=O)(=O....
7 6FZU ic50 = 216 uM EE8 C10 H12 Cl N O2 CCOc1ccc(c....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 4S15 - 4D8 C29 H46 O3 C[C@H](CCC....
2 5NTN - 98H C30 H46 O3 C[C@H](CC/....
3 5NTW ic50 = 0.6 nM 98N C27 H35 F3 N4 O3 S CCS(=O)(=O....
4 5NU1 ic50 = 1 nM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
5 5NTI - C3S C27 H46 O4 S CC(C)CCC[C....
6 6G05 - EF5 C26 H22 N2 O4 S2 CCS(=O)(=O....
7 6G07 Kd = 35.5 nM EEZ C23 H23 Cl N2 O4 S CCS(=O)(=O....
8 6FZU ic50 = 216 uM EE8 C10 H12 Cl N O2 CCOc1ccc(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 98N; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 98N 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NTW; Ligand: 98N; 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: 5ntw.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5NTW; Ligand: 98N; 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: 5ntw.bio4) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5NTW; Ligand: 98N; 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: 5ntw.bio3) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5NTW; Ligand: 98N; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5ntw.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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