Receptor
PDB id Resolution Class Description Source Keywords
5G3J 2.4 Å NON-ENZYME: SIGNAL_HORMONE DISCOVERY OF NEW SELECTIVE GLUCOCORTICOID RECEPTOR AGONIST L HOMO SAPIENS DNA BINDING PROTEIN GLUCOCORTICOID RECEPTOR NUCLEAR HORMONRECEPTOR STEROID RECEPTOR SIGNALING PROTEIN LIGAND COMPLPEPTIDE COMPLEX
Ref.: DISCOVERY OF NEW SELECTIVE GLUCOCORTICOID RECEPTOR LEADS. BIOORG.MED.CHEM.LETT. V. 27 437 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CPS A:1777;
Invalid;
none;
submit data
614.877 C32 H58 N2 O7 S C[C@H...
EDO A:1778;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
E7T A:1779;
Valid;
none;
ic50 = 63 nM
454.39 C22 H19 F5 N2 O3 CC[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5G5W 2.2 Å NON-ENZYME: SIGNAL_HORMONE DISCOVERY OF A NOVEL HIGHLY POTENT NON-STEROIDAL GLUCOCORTIC RECEPTOR MODULATOR SERIES MODULATORS HOMO SAPIENS HORMONE GLUCOCORTICOID RECEPTOR NUCLEAR HORMONE RECEPTOR RECEPTOR SIGNALING PROTEIN LIGAND COMPLEX PEPTIDE COMPLE
Ref.: DISCOVERY OF INDAZOLE ETHERS AS NOVEL, POTENT, NON-STEROIDAL GLUCOCORTICOID RECEPTOR MODULATORS. BIOORG.MED.CHEM.LETT. V. 26 5741 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
2 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
3 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
4 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
5 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 4E2J - MOF C27 H30 Cl2 O6 C[C@@H]1C[....
2 4P6W Ki = 0.7 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
3 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
4 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
5 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
6 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
7 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
8 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
9 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
10 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
11 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
12 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
13 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
50% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
32 4E2J - MOF C27 H30 Cl2 O6 C[C@@H]1C[....
33 4P6W Ki = 0.7 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
34 5UFS Ki = 3.2 nM 1TA C24 H31 F O6 C[C@]12C[C....
35 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
36 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
37 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
38 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
39 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
40 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
41 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
42 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
43 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
44 2A3I - C0R C21 H30 O4 C[C@]12CCC....
45 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
46 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
47 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
48 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
49 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
50 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
51 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
52 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
53 4LSJ ic50 = 4.38 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
54 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: E7T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 E7T 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5G5W; Ligand: R8C; Similar sites found: 100
This union binding pocket(no: 1) in the query (biounit: 5g5w.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5V4R MGT 0.002117 0.46824 None
2 3R9V DXC 0.02471 0.4138 2.14286
3 5AZC PGT 0.03199 0.40065 2.14286
4 3DTU DXC 0.01722 0.42184 2.29008
5 1TF9 PHI 0.02184 0.40241 2.5
6 2XXP DSL 0.003407 0.43888 2.85714
7 2QQD AG2 0.01023 0.43167 3.01205
8 4IGH 1EA 0.01039 0.41572 3.21429
9 4IGH FMN 0.01039 0.41572 3.21429
10 4IGH ORO 0.01039 0.41572 3.21429
11 5AHS COA 0.0197 0.40108 3.21429
12 2JAP J01 0.01255 0.42245 3.64372
13 3BRN SRO 0.04117 0.40065 3.82166
14 3B6C SDN 0.01995 0.41635 4.2735
15 1TV5 N8E 0.001426 0.4884 4.28571
16 1T27 PCW 0.009945 0.40129 4.42804
17 2WHL MAN BMA BMA 0.04173 0.40039 4.64286
18 3U3U EAH 0.006504 0.41311 4.72103
19 4OCT AKG 0.01479 0.41463 4.95496
20 4B7P 9UN 0.00581 0.41377 5.21739
21 1N83 CLR 0.001411 0.41186 5.92593
22 3Q8G PEE 0.0154 0.40152 6.42857
23 5U98 1KX 0.01662 0.40291 6.4982
24 1A05 IPM 0.01115 0.43166 6.78571
25 3L9R L9R 0.006087 0.40159 7.14286
26 3WBG 2AN 0.00619 0.42512 7.18954
27 4WPF 3SN 0.005595 0.40635 7.19697
28 3GZ9 D32 0.00001329 0.43872 7.43494
29 3ET3 ET1 0.00000614 0.47898 7.5
30 3ET1 ET1 0.00001461 0.45761 7.5
31 1K7L 544 0.0001845 0.4567 7.5
32 2EG5 XTS 0.007042 0.42649 7.5
33 1XVB BHL 0.005621 0.40856 7.5
34 3KDU NKS 0.00002527 0.51475 7.58123
35 2P4Y C03 0.000005718 0.41508 7.58123
36 3G9E RO7 0.000004394 0.52769 7.74908
37 5EXA 5SO 0.01548 0.41775 7.82609
38 2P54 735 0.0009393 0.42214 7.86517
39 3T03 3T0 0.00001669 0.44364 8.09859
40 3B1M KRC 0.001041 0.40586 8.12721
41 4HEE 14R 0.0004372 0.41552 8.15603
42 1DB1 VDX 0.0001428 0.46554 8.49421
43 3KP6 SAL 0.03223 0.41137 8.60927
44 3DFR MTX 0.0186 0.40584 8.64198
45 1YRX FMN 0.0115 0.40868 9.09091
46 5KAX RHQ 0.02092 0.41526 9.63855
47 1N4H REA 0.002137 0.40113 11.1969
48 2PRG BRL 0.000007193 0.46187 11.3636
49 1NQ7 ARL 0.001546 0.4371 11.8852
50 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.00977 0.42803 11.8852
51 1HG4 LPP 0.0002397 0.44858 12.9032
52 3IA4 MTX 0.00595 0.42595 13.5802
53 4URN NOV 0.03187 0.40748 13.7778
54 2LBD REA 0.00003578 0.47241 14.2322
55 4DM8 REA 0.00002156 0.47216 14.2322
56 1XAP TTB 0.00008254 0.44091 14.2322
57 5OCA 9QZ 0.0001801 0.54038 14.2857
58 4RJD TFP 0.02289 0.41053 15.1515
59 1FCZ 156 0.0000293 0.47152 16.1702
60 2ZFZ ARG 0.04563 0.40172 17.7215
61 3GYT DL4 0.0007955 0.43833 19.2623
62 3BEJ MUF 0.00002081 0.47141 21.0084
63 1M13 HYF 0.00006176 0.47849 21.4286
64 3KMR EQN 0.00003131 0.45088 21.4286
65 2Q2Y ADP 0.02382 0.40492 21.4286
66 2Q2Y MKR 0.02382 0.40492 21.4286
67 1NRL SRL 0.001261 0.40185 21.4286
68 4QJR PIZ 0.00008088 0.4632 22.8571
69 5UNJ RJW 0.0001136 0.42053 23.6735
70 1YMT DR9 0.0001324 0.46039 23.9837
71 4POJ 2VP 0.0000005287 0.53553 24.2424
72 4M8E 29V 0.000001216 0.51582 24.2424
73 1YP0 PEF 0.0002346 0.46424 24.2678
74 3H0A 9RA 0.000007871 0.47014 24.5614
75 3H0A D30 0.001784 0.41456 24.5614
76 1FBY REA 0.000008328 0.49022 26.3598
77 1FM9 9CR 0.0000003059 0.52255 26.4706
78 1FM9 570 0.00008516 0.47132 26.4706
79 1DKF OLA 0.000003408 0.58017 27.0386
80 1DKF BMS 0.000009481 0.52275 27.0386
81 1YUC EPH 0.0001627 0.44755 29.0196
82 1PZL MYR 0.000103 0.42858 29.5359
83 1YYE 196 0.0000001097 0.50906 30.2239
84 3FS1 MYR 0.00008989 0.42625 30.4348
85 1G2N EPH 0.0004977 0.42428 32.9545
86 2I0G I0G 0.000001196 0.57295 33.0739
87 1U3R 338 0.0000002857 0.51462 33.61
88 4OIV XX9 0.00695 0.40478 34.5133
89 2QZO KN1 0.0000002049 0.52429 40.3101
90 2QA8 GEN 0.0000000869 0.5113 40.3101
91 2BJ4 OHT 0.00000001921 0.56314 41.2698
92 3UUD EST 0.00000001685 0.53 41.4343
93 3UUA 0CZ 0.00000001849 0.506 41.4343
94 3UU7 2OH 0.00000007159 0.46502 41.4343
95 5AAV GW5 0.0000001406 0.61747 41.6667
96 2QE4 JJ3 0.000000024 0.64608 42.3387
97 2E2R 2OH 0.001503 0.45774 42.8571
98 4JOB TLA 0.02419 0.40727 42.8571
99 4OEV OXL 0.03694 0.40385 42.8571
100 5KDX GAL TNR 0.04006 0.40345 42.8571
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