Receptor
PDB id Resolution Class Description Source Keywords
3L0L 1.74 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF ORPHAN NUCLEAR RECEPTOR RORGAMMA IN COM NATURAL LIGAND HOMO SAPIENS NUCLEAR RECEPTOR RORGAMMA DNA-BINDING METAL-BINDING NUCLRECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC-FINACTIVATOR PHOSPHOPROTEIN
Ref.: STRUCTURAL BASIS FOR HYDROXYCHOLESTEROLS AS NATURAL OF ORPHAN NUCLEAR RECEPTOR RORGAMMA. MOL.ENDOCRINOL. V. 24 923 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HC3 A:1001;
B:1001;
 Valid;
Valid;
 none;
none;
 submit data
402.653 C27 H46 O2 C[C@H...
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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 289 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 (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: HC3; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 HC3 1 1
2 CLR 0.807692 0.921053
3 HC9 0.62069 0.973684
4 HC2 0.595506 1
5 HCD 0.595506 1
6 C3S 0.580645 0.614035
7 2DC 0.537634 0.902439
8 PLO 0.523256 0.846154
9 Y01 0.519608 0.837209
10 2OB 0.473684 0.785714
11 CLL 0.453782 0.785714
12 HCR 0.453608 1
13 5JK 0.453608 1
14 AND 0.436782 0.846154
15 0T9 0.428571 0.809524
16 XCA 0.427184 0.902439
17 L39 0.424528 0.772727
Similar Ligands (3D)
Ligand no: 1; Ligand: HC3; Similar ligands found: 9
No: Ligand Similarity coefficient
1 K2B 0.9640
2 D7S 0.9457
3 ERG 0.9450
4 DL4 0.9433
5 TH2 0.9376
6 DL7 0.9343
7 LAN 0.8991
8 HE7 0.8965
9 20E 0.8636
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: 3
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
2 1NU4 MLA None
3 1NU4 MLA None
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