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Receptor
PDB id Resolution Class Description Source Keywords
4CSJ 2.3 Å NON-ENZYME: SIGNAL_HORMONE THE DISCOVERY OF POTENT SELECTIVE GLUCOCORTICOID RECEPTOR MODULATORS, SUITABLE FOR INHALATION HOMO SAPIENS SIGNALING PROTEIN NUCLEAR HORMONE RECEPTOR LIGAND COMPLEXCOMPLEX
Ref.: THE DISCOVERY OF POTENT AND SELECTIVE NON-STEROIDAL GLUCOCORTICOID RECEPTOR MODULATORS, SUITABLE FOR INHALATION. BIOORG.MED.CHEM.LETT. V. 24 2571 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NN7 A:1778;
Valid;
none;
ic50 = 4.9 nM
466.571 C25 H27 F N4 O2 S Cc1cc...
EDO A:1777;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
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 (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
2 5NFT - 8W8 C25 H21 F4 N3 O3 C[C@@H]([C....
3 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
4 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
5 6EL7 - B9T C20 H19 Br F2 N4 O2 C[C@@H]([C....
6 5NFP - 8W5 C25 H34 O6 CCC[C@@H]1....
7 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
8 6EL9 ic50 = 3.8 nM B9W C27 H28 F2 N4 O3 CC(C)[C@@H....
9 6EL6 ic50 = 6.3 nM B9Q C26 H25 F N4 O3 C[C@@H]([C....
10 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 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 5NFT - 8W8 C25 H21 F4 N3 O3 C[C@@H]([C....
11 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
12 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
13 6EL7 - B9T C20 H19 Br F2 N4 O2 C[C@@H]([C....
14 5NFP - 8W5 C25 H34 O6 CCC[C@@H]1....
15 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
16 6EL9 ic50 = 3.8 nM B9W C27 H28 F2 N4 O3 CC(C)[C@@H....
17 6EL6 ic50 = 6.3 nM B9Q C26 H25 F N4 O3 C[C@@H]([C....
18 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
50% Homology Family (61)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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 5MWY Kd = 0.37 uM YNU C24 H30 O6 C[C@]12CCC....
38 5MWP Kd = 0.37 uM ECV C20 H18 F N3 O5 CNC(=O)C[C....
39 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
40 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
41 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
42 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
43 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
44 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
45 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
46 2A3I - C0R C21 H30 O4 C[C@]12CCC....
47 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
48 5NFT - 8W8 C25 H21 F4 N3 O3 C[C@@H]([C....
49 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
50 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
51 6EL7 - B9T C20 H19 Br F2 N4 O2 C[C@@H]([C....
52 5NFP - 8W5 C25 H34 O6 CCC[C@@H]1....
53 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
54 6EL9 ic50 = 3.8 nM B9W C27 H28 F2 N4 O3 CC(C)[C@@H....
55 6EL6 ic50 = 6.3 nM B9Q C26 H25 F N4 O3 C[C@@H]([C....
56 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
57 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
58 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
59 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
60 4LSJ ic50 = 4.38 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
61 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NN7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NN7 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 with APoc: 315
This union binding pocket(no: 1) in the query (biounit: 5g5w.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 2WOR 2AN None
3 5FUS DAO None
4 5V4R MGT None
5 5NNT DPV None
6 2WG9 OCA None
7 5X3R 7Y3 None
8 2W9S TOP None
9 1C3V PDC 1.22449
10 3GON PMV 1.42857
11 6D28 NEC 1.4652
12 3S0E EOL 1.68067
13 3ZQE DXC 1.78571
14 3O01 DXC 1.78571
15 3ZPG 5GP 1.78571
16 5MBC FMN 1.78571
17 3TL1 JRO 1.88679
18 3RET SAL 1.9802
19 3RET PYR 1.9802
20 1SBR VIB 2
21 5AZC PGT 2.14286
22 4O8A 2OP 2.14286
23 6H8S FSZ 2.14286
24 3R9V DXC 2.14286
25 2XN5 FUN 2.14286
26 5N17 8FK 2.17391
27 3DTU DXC 2.29008
28 6FA4 D1W 2.31214
29 3WYJ H78 2.37154
30 3AQT RCO 2.44898
31 2Z9I GLY ALA THR VAL 2.46914
32 5XJ7 87O 2.48756
33 4OB6 S2T 2.5
34 4DXJ 0M9 2.5
35 3SAO NKN 2.5
36 4RQL SNE 2.5
37 1TF9 PHI 2.5
38 3A7R LAQ 2.5
39 4F4S EFO 2.63158
40 2QCX PF1 2.6616
41 4XCL AGS 2.7027
42 2D5X L35 2.73973
43 2E3N 6CM 2.7451
44 1FX8 BOG 2.85714
45 3CHT 4NB 2.85714
46 2BP1 FLC 2.85714
47 1ZDQ MSM 2.85714
48 1ZPD CIT 2.85714
49 1SJD NPG 2.85714
50 6B21 C9V 2.85714
51 2QQD AG2 3.01205
52 6AYI C3G 3.01508
53 3F8C HT1 3.1746
54 6BR9 PGV 3.21429
55 2UW1 GVM 3.21429
56 4IGH ORO 3.21429
57 4IGH 1EA 3.21429
58 4IGH FMN 3.21429
59 4YUS FMN 3.21429
60 5AHS COA 3.21429
61 1NF8 BOG 3.38164
62 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.57143
63 6BR8 6OU 3.57143
64 2OZ5 7XY 3.57143
65 5J32 IPM 3.57143
66 3KAL HGS 3.57143
67 5CX6 CDP 3.57143
68 5CQG 55C 3.57143
69 2CFC KPC 3.6
70 1JGS SAL 3.62319
71 2JAP J01 3.64372
72 5MWE TCE 3.7037
73 1DTL BEP 3.72671
74 4Z7X 3CX 3.78151
75 4OB0 PBC 3.80952
76 5U32 GDP 3.81356
77 3BRN SRO 3.82166
78 2JHP GUN 3.92857
79 1KPG 16A 3.92857
80 3ETG GTP 3.92857
81 5EY0 GTP 4.0146
82 1D1G MTX 4.16667
83 5KAU RHQ 4.24242
84 6A56 LAT 4.26829
85 3B6C SDN 4.2735
86 1TV5 N8E 4.28571
87 5OSW DIU 4.28571
88 1YKD CMP 4.28571
89 6CGN DA 4.28571
90 3TKY N7I 4.28571
91 4OVZ P85 4.28571
92 5CHR 4NC 4.37956
93 1T27 PCW 4.42804
94 2GBB CIT 4.48718
95 4RYV ZEA 4.51613
96 1YC4 43P 4.54545
97 2OHV NHL 4.54545
98 5UGW GSH 4.57143
99 2CB8 MYA 4.5977
100 3D9F FAD 4.64286
101 1XMY ROL 4.64286
102 3D9F N6C 4.64286
103 1XM4 PIL 4.64286
104 4LRL DGT 4.64286
105 2WHL MAN BMA BMA 4.64286
106 3U3U EAH 4.72103
107 4INB 1F6 4.79452
108 4WGF HX2 4.87805
109 1WEI ADE 4.88889
110 3QP8 HL0 4.8913
111 4OCT AKG 4.95496
112 3BGD PM6 5
113 1ZED PNP 5
114 1I0B PEL 5
115 4JZX 476 5
116 3VV5 SLZ 5
117 4K10 NI9 5
118 1R6N 434 5.21327
119 4B7P 9UN 5.21739
120 1ZNY GDP 5.31401
121 3DRW AMP 5.35714
122 6GK6 MYR 5.35714
123 2NW9 FT6 5.35714
124 5UC4 83S 5.45455
125 4L77 CNL 5.71429
126 4OKD GLC GLC GLC 5.71429
127 5WL1 CUY 5.71429
128 1XZ3 ICF 5.74713
129 4R29 SAM 5.80357
130 4V1F BQ1 5.81395
131 6EK3 OUL 5.88235
132 1N83 CLR 5.92593
133 5GZZ GSH 5.9633
134 4BVM PLM 6.01504
135 6DIO CIT 6.07143
136 2O1V ADP 6.07143
137 3NB0 G6P 6.07143
138 1XX4 BAM 6.13027
139 5X80 SAL 6.25
140 2BCG GER 6.31068
141 1MQ0 BRD 6.42857
142 3Q8G PEE 6.42857
143 1A05 IPM 6.78571
144 6CB2 OLC 6.78571
145 5NI5 8YB 6.78571
146 1J78 OLA 6.78571
147 3RLF MAL 6.78571
148 3M2W L8I 6.78571
149 3MN5 LAB 6.78571
150 5W7B MYR 7.0922
151 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 7.11297
152 1N8V BDD 7.14286
153 6BLD DXJ 7.14286
154 5OM2 DXT 7.14286
155 4DS8 A8S 7.14286
156 3L9R L9R 7.14286
157 1UUY PPI 7.18563
158 3WBG 2AN 7.18954
159 4WPF 3SN 7.19697
160 2BMR 3NT 7.2165
161 5XNA SHV 7.24638
162 2F7A BEZ 7.32759
163 3GZ9 D32 7.43494
164 3ET1 ET1 7.5
165 3ET3 ET1 7.5
166 2HFP NSI 7.5
167 1XVB 3BR 7.5
168 1K7L 544 7.5
169 6AD9 KK4 7.5
170 2EG5 XTS 7.5
171 1XVB BHL 7.5
172 5V3Y 5V8 7.5
173 2P4Y C03 7.58123
174 3KDU NKS 7.58123
175 2ART LPA AMP 7.63359
176 4QBK 3NZ 7.73196
177 3G9E RO7 7.74908
178 2BHW NEX 7.75862
179 4JWK CTN 7.77202
180 1I06 TZL 7.77778
181 5M37 9SZ 7.82609
182 5EXA 5SO 7.82609
183 3B9Z CO2 7.85714
184 5M36 9SZ 7.86026
185 2P54 735 7.86517
186 5A7C 5D4 7.9646
187 5F5R ANP 7.98319
188 4DDY DN6 7.98479
189 4DE3 DN8 7.98479
190 3T03 3T0 8.09859
191 3B1M KRC 8.12721
192 5HZ9 5M8 8.14815
193 4HEE 14R 8.15603
194 3R9C ECL 8.21429
195 4NKW PLO 8.21429
196 3GXO MQA 8.21429
197 5HWK BEZ 8.33333
198 1DB1 VDX 8.49421
199 3EE4 MYR 8.57143
200 5LIA 6XN 8.57143
201 3KP6 SAL 8.60927
202 3DFR MTX 8.64198
203 3W54 RNB 8.92857
204 1YRX FMN 9.09091
205 3SE5 ANP 9.14634
206 4O08 PO6 9.28571
207 5KAX RHQ 9.63855
208 4OGQ 1O2 9.67742
209 4OGQ 7PH 9.67742
210 4OGQ UMQ 9.67742
211 2ALG DAO 9.78261
212 1VLH PNS 9.82659
213 6BVK EAV 10
214 6BVM EBV 10
215 6BVI EC4 10
216 6BVL EBY 10
217 6BVJ EAS 10
218 6D5L FW7 10
219 1RL4 BL5 10.1064
220 1HBK MYR 10.1124
221 1HBK COA 10.1124
222 3B99 U51 10.3571
223 4G86 BNT 10.3571
224 2RH1 CLR 10.3571
225 4P3H 25G 10.3627
226 3EYK EYK 10.4651
227 3JRS A8S 10.5769
228 3SFI 3SF 10.5932
229 2VWA PTY 10.8911
230 4OR7 25U 10.9091
231 5N18 8HZ 11.0092
232 3N8K D1X 11.0465
233 2YDW WSH 11.1111
234 1N4H REA 11.1969
235 2PRG BRL 11.3636
236 1VAY AZA 11.4286
237 1SQL GUN 11.6438
238 1EWF PC1 11.7857
239 1NQ7 ARL 11.8852
240 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 11.8852
241 1X0P FAD 11.8881
242 2XRH NIO 12
243 4YSX E23 12.1795
244 1HDC CBO 12.2047
245 5KD8 TNR 12.5
246 5ZZB LAB 12.5
247 1Y4Z PCI 12.8571
248 1HG4 LPP 12.9032
249 3IA4 MTX 13.5802
250 4URN NOV 13.7778
251 4DM8 REA 14.2322
252 1XAP TTB 14.2322
253 2LBD REA 14.2322
254 5OCA 9QZ 14.2857
255 4RLT FSE 14.2857
256 5N0L ILE 14.4654
257 5Y02 HBX 14.9533
258 5Y02 MXN 14.9533
259 3KJS DQ1 15
260 4RJD TFP 15.1515
261 1FCZ 156 16.1702
262 5N8V KZZ 17.3913
263 2ZFZ ARG 17.7215
264 3GYT DL4 19.2623
265 3KO0 TFP 20.7921
266 3BEJ MUF 21.0084
267 3KMR EQN 21.4286
268 1M13 HYF 21.4286
269 1NRL SRL 21.4286
270 5A86 D7E 21.4286
271 5TCI MLI 22.1014
272 4QJR PIZ 22.8571
273 3OCP CMP 23.0216
274 5UNJ RJW 23.6735
275 1YMT DR9 23.9837
276 4POJ 2VP 24.2424
277 4M8E 29V 24.2424
278 1YP0 PEF 24.2678
279 2YLD CMO 24.4094
280 3H0A 9RA 24.5614
281 3H0A D30 24.5614
282 1FM9 9CR 26.4706
283 1FM9 570 26.4706
284 1DKF OLA 27.0386
285 1DKF BMS 27.0386
286 5OKL PAM 28.5714
287 1YUC EPH 29.0196
288 1PZL MYR 29.5359
289 1YYE 196 30.2239
290 3IPQ 965 30.3571
291 3FS1 MYR 30.4348
292 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 30.4348
293 1G2N EPH 32.9545
294 2I0G I0G 33.0739
295 1U3R 338 33.61
296 2Y69 CHD 33.7838
297 5W97 CHD 34.2466
298 5Z84 CHD 34.2466
299 5ZCO CHD 34.2466
300 4OIV XX9 34.5133
301 5NM7 GLY 35.7143
302 6AP8 BNY 35.7143
303 2QA8 GEN 40.3101
304 2QZO KN1 40.3101
305 2BJ4 OHT 41.2698
306 3UU7 2OH 41.4343
307 3UUA 0CZ 41.4343
308 3UUD EST 41.4343
309 5AAV GW5 41.6667
310 2QE4 JJ3 42.3387
311 2E2R 2OH 42.8571
312 4JOB TLA 42.8571
313 4OEV OXL 42.8571
314 5KDX GAL TNR 42.8571
315 1POC GEL 42.8571
316 2HHP FLC 50
317 5FQK 6NT 50
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