Receptor
PDB id Resolution Class Description Source Keywords
5NI5 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE LIGAND COMPLEX OF RORG LBD HOMO SAPIENS RAR-RELATED ORPHAN RECEPTOR-G (RORG) TRANSCRIPTION RORG LISTRUCTURE-BASED DESIGN
Ref.: POTENT AND ORALLY BIOAVAILABLE INVERSE AGONISTS OF T RESULTING FROM STRUCTURE-BASED DESIGN. J. MED. CHEM. V. 61 7796 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8YB A:601;
Valid;
none;
ic50 = 0.009 uM
559.484 C26 H20 Cl2 N2 O4 S2 CCS(=...
NA A:602;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NI5 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE LIGAND COMPLEX OF RORG LBD HOMO SAPIENS RAR-RELATED ORPHAN RECEPTOR-G (RORG) TRANSCRIPTION RORG LISTRUCTURE-BASED DESIGN
Ref.: POTENT AND ORALLY BIOAVAILABLE INVERSE AGONISTS OF T RESULTING FROM STRUCTURE-BASED DESIGN. J. MED. CHEM. V. 61 7796 2018
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 5NI7 ic50 = 0.02 uM 8Y8 C22 H20 N2 O4 S2 CCS(=O)(=O....
2 6R7K ic50 = 0.00000001 M JUH C27 H24 F6 N2 O5 S CCS(=O)(=O....
3 5NI8 ic50 = 0.02 uM 8Y2 C26 H24 N2 O4 S2 CCS(=O)(=O....
4 5NI5 ic50 = 0.009 uM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
5 5NIB ic50 = 0.019 uM 8Y5 C27 H23 N3 O4 S2 CCS(=O)(=O....
6 6R7A - JUE C24 H25 N3 O4 CC(C)c1ccc....
7 6R7J ic50 = 0.00000001 M JUN C21 H20 F6 N2 O5 S CCS(=O)(=O....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 5NI7 ic50 = 0.02 uM 8Y8 C22 H20 N2 O4 S2 CCS(=O)(=O....
2 6R7K ic50 = 0.00000001 M JUH C27 H24 F6 N2 O5 S CCS(=O)(=O....
3 5NI8 ic50 = 0.02 uM 8Y2 C26 H24 N2 O4 S2 CCS(=O)(=O....
4 5NI5 ic50 = 0.009 uM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
5 5NIB ic50 = 0.019 uM 8Y5 C27 H23 N3 O4 S2 CCS(=O)(=O....
6 6R7A - JUE C24 H25 N3 O4 CC(C)c1ccc....
7 6R7J ic50 = 0.00000001 M JUN C21 H20 F6 N2 O5 S CCS(=O)(=O....
8 5APH ic50 = 0.06 uM VYI C21 H18 F2 N2 O3 S c1ccc(c(c1....
9 6ESN ic50 = 0.009 uM BWE C24 H22 F N3 O5 S2 CCS(=O)(=O....
10 5APJ ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
11 3KYT - HC2 C27 H46 O2 CC(C)CCC[C....
12 5G44 - SWX C11 H10 N2 O c1cc(ccc1C....
13 3L0L - HC3 C27 H46 O2 C[C@H](CCC....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 5NI7 ic50 = 0.02 uM 8Y8 C22 H20 N2 O4 S2 CCS(=O)(=O....
2 6R7K ic50 = 0.00000001 M JUH C27 H24 F6 N2 O5 S CCS(=O)(=O....
3 5NI8 ic50 = 0.02 uM 8Y2 C26 H24 N2 O4 S2 CCS(=O)(=O....
4 5NI5 ic50 = 0.009 uM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
5 5NIB ic50 = 0.019 uM 8Y5 C27 H23 N3 O4 S2 CCS(=O)(=O....
6 6R7A - JUE C24 H25 N3 O4 CC(C)c1ccc....
7 6R7J ic50 = 0.00000001 M JUN C21 H20 F6 N2 O5 S CCS(=O)(=O....
8 4WPF ic50 = 0.25 uM 3SN C23 H28 F N3 O3 S CC(=O)N1CC....
9 1K4W - STE C18 H36 O2 CCCCCCCCCC....
10 1N4H Kd = 280 nM REA C20 H28 O2 CC1=C(C(CC....
11 5APH ic50 = 0.06 uM VYI C21 H18 F2 N2 O3 S c1ccc(c(c1....
12 6ESN ic50 = 0.009 uM BWE C24 H22 F N3 O5 S2 CCS(=O)(=O....
13 5APJ ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
14 3KYT - HC2 C27 H46 O2 CC(C)CCC[C....
15 5G44 - SWX C11 H10 N2 O c1cc(ccc1C....
16 3L0L - HC3 C27 H46 O2 C[C@H](CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8YB; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 8YB 1 1
2 EF5 0.56383 0.939394
3 43V 0.519608 0.984848
Similar Ligands (3D)
Ligand no: 1; Ligand: 8YB; 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 : 5NI5; Ligand: 8YB; 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: 5ni5.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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