Receptor
PDB id Resolution Class Description Source Keywords
4WPF 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF RORC IN COMPLEX WITH A PHENYL SULFONAMI HOMO SAPIENS ROR RORC RORG NUCLEAR RECEPTOR TRANSCRIPTION
Ref.: MINOR STRUCTURAL CHANGE TO TERTIARY SULFONAMIDE ROR LED TO OPPOSITE MECHANISMS OF ACTION. ACS MED.CHEM.LETT. V. 6 276 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3SN D:601;
A:601;
Valid;
Valid;
none;
none;
ic50 = 0.25 uM
445.55 C23 H28 F N3 O3 S CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WPF 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF RORC IN COMPLEX WITH A PHENYL SULFONAMI HOMO SAPIENS ROR RORC RORG NUCLEAR RECEPTOR TRANSCRIPTION
Ref.: MINOR STRUCTURAL CHANGE TO TERTIARY SULFONAMIDE ROR LED TO OPPOSITE MECHANISMS OF ACTION. ACS MED.CHEM.LETT. V. 6 276 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 4WPF ic50 = 0.25 uM 3SN C23 H28 F N3 O3 S CC(=O)N1CC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 4WPF ic50 = 0.25 uM 3SN C23 H28 F N3 O3 S CC(=O)N1CC....
2 5APH ic50 = 0.06 uM VYI C21 H18 F2 N2 O3 S c1ccc(c(c1....
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....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 4WPF ic50 = 0.25 uM 3SN C23 H28 F N3 O3 S CC(=O)N1CC....
2 1K4W - STE C18 H36 O2 CCCCCCCCCC....
3 1N4H Kd = 280 nM REA C20 H28 O2 CC1=C(C(CC....
4 5APH ic50 = 0.06 uM VYI C21 H18 F2 N2 O3 S c1ccc(c(c1....
5 5APJ ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
6 3KYT - HC2 C27 H46 O2 CC(C)CCC[C....
7 5G44 - SWX C11 H10 N2 O c1cc(ccc1C....
8 3L0L - HC3 C27 H46 O2 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3SN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3SN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WPF; Ligand: 3SN; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 4wpf.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JMO JAF 0.01615 0.41095 3.5
2 2YOO K2B 0.005213 0.41112 3.78788
3 1IZO PAM 0.02643 0.4001 4.92424
4 5G5W R8C 0.005595 0.40635 7.19697
5 4P6X HCY 0.003848 0.42003 7.45098
6 5OCA 9QZ 0.02131 0.41996 9.52381
7 4E2J MOF 0.001525 0.42332 9.6
8 1SR7 MOF 0.001269 0.43937 9.65251
9 5UFS 1TA 0.003362 0.4092 9.67742
10 4OAR 2S0 0.00114 0.41949 9.68992
11 3RY9 1CA 0.009366 0.40329 10.4
12 5L7G 6QE 0.000865 0.43345 19.3182
13 5HCV 60R 0.002056 0.42503 20.6226
14 2I0G I0G 0.008134 0.42173 21.4008
15 1U3R 338 0.0008388 0.418 22.8216
16 4J24 EST 0.0009433 0.40151 22.9167
17 2R40 20E 0.00151 0.42701 28.1369
18 3VRV YSD 0.0002051 0.49203 31.8182
19 2O4J VD4 0.0003 0.42876 31.8182
20 5GIC DLC 0.0006039 0.45018 33.6
21 4DK7 0KS 0.002859 0.42253 37.1212
22 1N46 PFA 0.006625 0.4018 38.3721
23 4Q0A 4OA 0.000188 0.47419 39.3939
24 3KFC 61X 0.000134 0.48266 39.9209
25 3FAL LO2 0.0001058 0.48551 40.1515
26 3FAL REA 0.001467 0.4 40.1515
27 3FUR Z12 0.0001266 0.49927 40.5303
28 3G9E RO7 0.00008635 0.49238 40.5303
29 1M13 HYF 0.005639 0.41163 40.5303
30 3H0A 9RA 0.001977 0.40625 40.5303
31 4OIV XX9 0.0023 0.4368 41.1504
32 3L0E G58 0.001938 0.42572 41.8972
Pocket No.: 2; Query (leader) PDB : 4WPF; Ligand: 3SN; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 4wpf.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EW9 5VC 0.04021 0.40726 1.51515
2 4XCP PLM 0.00918 0.42988 4.70588
3 5V4R MGT 0.04704 0.40577 4.93827
4 4LSJ LSJ 0.002498 0.40017 6.58915
5 5LX9 OLB 0.002861 0.43796 7.19697
6 1M2Z BOG 0.003939 0.46549 7.393
7 1M2Z DEX 0.00449 0.41379 7.393
8 4P6W MOF 0.001678 0.42511 7.53968
9 4J6C STR 0.03085 0.4036 9.4697
10 2AX9 BHM 0.008936 0.40638 12.8906
11 1TV5 N8E 0.006781 0.44512 13.6364
12 5TWO 7MV 0.0009723 0.4124 40.5303
13 3H0A D30 0.004811 0.4032 40.5303
14 5ICK FEZ 0.003411 0.42253 40.6114
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