Receptor
PDB id Resolution Class Description Source Keywords
6ESN 1.84 Å NON-ENZYME: SIGNAL_HORMONE 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
NA A:602;
Part of Protein;
none;
submit data
22.99 Na [Na+]
BWE A:601;
Valid;
none;
ic50 = 0.009 uM
515.577 C24 H22 F N3 O5 S2 CCS(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ESN 1.84 Å NON-ENZYME: SIGNAL_HORMONE 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 (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 5APH ic50 = 0.06 uM VYI C21 H18 F2 N2 O3 S c1ccc(c(c1....
2 6ESN ic50 = 0.009 uM BWE C24 H22 F N3 O5 S2 CCS(=O)(=O....
3 5APJ ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
4 3KYT - HC2 C27 H46 O2 CC(C)CCC[C....
5 5G44 - SWX C11 H10 N2 O c1cc(ccc1C....
6 3L0L - HC3 C27 H46 O2 C[C@H](CCC....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 5NI7 ic50 = 0.41 uM 8Y8 C22 H20 N2 O4 S2 CCS(=O)(=O....
2 5NI8 ic50 = 0.02 uM 8Y2 C26 H24 N2 O4 S2 CCS(=O)(=O....
3 5NI5 ic50 = 0.009 uM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
4 5NIB ic50 = 0.019 uM 8Y5 C27 H23 N3 O4 S2 CCS(=O)(=O....
5 5APH ic50 = 0.06 uM VYI C21 H18 F2 N2 O3 S c1ccc(c(c1....
6 6ESN ic50 = 0.009 uM BWE C24 H22 F N3 O5 S2 CCS(=O)(=O....
7 5APJ ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
8 3KYT - HC2 C27 H46 O2 CC(C)CCC[C....
9 5G44 - SWX C11 H10 N2 O c1cc(ccc1C....
10 3L0L - HC3 C27 H46 O2 C[C@H](CCC....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5NI7 ic50 = 0.41 uM 8Y8 C22 H20 N2 O4 S2 CCS(=O)(=O....
2 5NI8 ic50 = 0.02 uM 8Y2 C26 H24 N2 O4 S2 CCS(=O)(=O....
3 5NI5 ic50 = 0.009 uM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
4 5NIB ic50 = 0.019 uM 8Y5 C27 H23 N3 O4 S2 CCS(=O)(=O....
5 4WPF ic50 = 0.25 uM 3SN C23 H28 F N3 O3 S CC(=O)N1CC....
6 1K4W - STE C18 H36 O2 CCCCCCCCCC....
7 1N4H Kd = 280 nM REA C20 H28 O2 CC1=C(C(CC....
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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BWE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BWE 1 1
2 8Y8 0.439252 0.861111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6ESN; Ligand: BWE; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6esn.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
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