Receptor
PDB id Resolution Class Description Source Keywords
5APJ 2.08 Å NON-ENZYME: SIGNAL_HORMONE LIGAND COMPLEX OF RORG LBD HOMO SAPIENS TRANSCRIPTION RORG LIGAND RORG AGONIST STRUCTURE-BASED DE
Ref.: BENZOXAZEPINES ACHIEVE POTENT SUPPRESSION OF IL-17 IN HUMAN T-HELPER 17 (TH17) CELLS THROUGH AN INDUCE BINDING MODE TO THE NUCLEAR RECEPTOR ROR GAMMA CHEMMEDCHEM V. 11 207 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:1509;
Part of Protein;
none;
submit data
22.99 Na [Na+]
76E A:1508;
Valid;
none;
ic50 = 0.04 uM
528.904 C23 H17 Cl F4 N2 O4 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5APJ 2.08 Å NON-ENZYME: SIGNAL_HORMONE LIGAND COMPLEX OF RORG LBD HOMO SAPIENS TRANSCRIPTION RORG LIGAND RORG AGONIST STRUCTURE-BASED DE
Ref.: BENZOXAZEPINES ACHIEVE POTENT SUPPRESSION OF IL-17 IN HUMAN T-HELPER 17 (TH17) CELLS THROUGH AN INDUCE BINDING MODE TO THE NUCLEAR RECEPTOR ROR GAMMA CHEMMEDCHEM V. 11 207 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 5APH ic50 = 0.06 uM VYI C21 H18 F2 N2 O3 S c1ccc(c(c1....
2 5APJ ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
3 3KYT - HC2 C27 H46 O2 CC(C)CCC[C....
4 5G44 - SWX C11 H10 N2 O c1cc(ccc1C....
5 3L0L - HC3 C27 H46 O2 C[C@H](CCC....
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: 76E; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 76E 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5APJ; Ligand: 76E; Similar sites found: 82
This union binding pocket(no: 1) in the query (biounit: 5apj.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2V57 PRL 0.01781 0.42634 None
2 2VWA PTY 0.01809 0.41623 None
3 4DOO DAO 0.01308 0.41226 0.97561
4 2ZI8 SDT 0.03532 0.40172 1.12782
5 3R9V DXC 0.004181 0.45812 1.8797
6 1QY8 RDI 0.008564 0.4174 1.8797
7 1YC4 43P 0.01232 0.41728 1.89394
8 3KYQ DPV 0.03964 0.40295 2.01005
9 3BKR PLM 0.01229 0.41357 2.38095
10 2JHP GUN 0.02134 0.42435 3.00752
11 4OKD GLC GLC GLC 0.0329 0.4101 3.00752
12 4QEK GLC 0.0125 0.42762 3.38346
13 4JMO JAF 0.01802 0.41697 3.5
14 4XCP PLM 0.005741 0.44372 3.52941
15 3NJQ NJQ 0.01423 0.40699 3.62694
16 2YOO K2B 0.01208 0.40375 3.7594
17 5I8G 69E 0.03718 0.40055 3.7594
18 3KO0 TFP 0.04348 0.41262 3.9604
19 2XN5 FUN 0.006372 0.43572 4.13534
20 3U3U EAH 0.01198 0.40391 4.29185
21 2GBB CIT 0.009865 0.43052 4.48718
22 4MRP GSH 0.03268 0.42368 4.51128
23 1IZO PAM 0.03721 0.40053 4.51128
24 3ZH4 FLC 0.01518 0.41795 4.88722
25 5K53 STE 0.01112 0.40227 4.96183
26 4V3I ASP LEU THR ARG PRO 0.02711 0.41708 5.05837
27 4QM9 CYS 0.02547 0.41421 5.20231
28 3MBI HSX 0.01735 0.41781 5.26316
29 4DW4 U5P 0.03272 0.40743 5.38922
30 2Z9I GLY ALA THR VAL 0.04897 0.40421 5.6391
31 4MA6 28E 0.02796 0.41109 5.73248
32 2IDO TMP 0.02194 0.41705 5.91398
33 3TL1 JRO 0.0409 0.40222 6.28931
34 4QJR PIZ 0.001426 0.42445 6.53061
35 1ZDT PEF 0.001984 0.41575 6.639
36 3ZJQ NCA 0.03167 0.41155 6.66667
37 2HJ9 AI2 0.02213 0.41827 6.78733
38 5CX8 TG6 0.01499 0.42238 7.14286
39 3SE5 ANP 0.01583 0.40481 7.14286
40 3BPX SAL 0.0179 0.42128 7.43243
41 5MWE TCE 0.01675 0.42297 8.57143
42 4WGF HX2 0.02841 0.40401 8.78049
43 1YP0 PEF 0.006178 0.40733 8.78661
44 4J6C STR 0.04384 0.40059 9.02256
45 2CB8 MYA 0.009262 0.4403 9.1954
46 4IBF 1D5 0.003628 0.43907 9.30233
47 5N1X 8HH 0.000002028 0.5605 9.32203
48 5OCA 9QZ 0.005253 0.47564 9.52381
49 1XVB 3BR 0.0115 0.42278 10
50 3S0E EOL 0.02264 0.40074 10.084
51 4LOC OXM 0.01979 0.41845 10.1504
52 2QE4 JJ3 0.003866 0.42034 11.2903
53 3B6C SDN 0.01494 0.42562 11.5385
54 3KP6 SAL 0.003111 0.46496 11.9205
55 1TV5 N8E 0.0002087 0.54446 12.0301
56 1EYQ NAR 0.01662 0.41878 12.1622
57 4ONT SIA GAL BGC 0.01425 0.428 14.7287
58 3WFD AXO 0.03231 0.4058 15.493
59 3T50 FMN 0.01403 0.40081 17.1875
60 5HCV 60R 0.0003305 0.46966 20.6226
61 2BJ4 OHT 0.0005327 0.46052 22.2222
62 1FBY REA 0.0008087 0.44118 22.5941
63 1U3R 338 0.0001084 0.50107 22.8216
64 3TDC 0EU 0.005945 0.47036 22.9323
65 1ECM TSA 0.0009821 0.4822 25.6881
66 1DB1 VDX 0.000005291 0.48818 31.2741
67 5UNJ RJW 0.0003866 0.48059 31.4286
68 3GZ9 D32 0.000006324 0.45644 33.8346
69 4DK7 0KS 0.0001995 0.484 36.8421
70 3DCT 064 0.001681 0.42472 39.1489
71 5ICK FEZ 0.002374 0.43562 40.1747
72 3RUU 37G 0.001094 0.42291 40.1747
73 3G9E RO7 0.000005034 0.51625 40.2256
74 3B1M KRC 0.0002152 0.47343 40.2256
75 1M13 HYF 0.0002571 0.44706 40.2256
76 2P4Y C03 0.0000108 0.41581 40.2256
77 3H0A 9RA 0.0002753 0.40855 40.2256
78 3H0A D30 0.00155 0.40776 40.2256
79 4OIV XX9 0.0002276 0.40851 41.1504
80 1YOK P6L 0.001562 0.42209 41.6667
81 5B25 4QJ 0.02103 0.40229 41.6667
82 1FCZ 156 0.003055 0.41715 49.3617
83 3KDU NKS 0.00002606 0.50607 50
84 3FEI CTM 0.0002782 0.46046 50
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