Receptor
PDB id Resolution Class Description Source Keywords
1ZAF 2.2 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH 3-BROMO-6-HYDROXY-2-(4-HYDROXY-PHENYL)-INDEN-1-ONE HOMO SAPIENS ESTROGEN RECEPTOR ESTROGEN RECEPTOR BETA ER-BETA ER ESTROGEN NUCLEAR RECEPTOR TRANSCRIPTION FACTOR AGONIST TRANSCRIPTION/TRANSFERASE COMPLEX
Ref.: ESTROGEN RECEPTOR LIGANDS: DESIGN AND SYNTHESIS OF NEW 2-ARYLINDENE-1-ONES BIOORG.MED.CHEM.LETT. V. 15 3137 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
789 A:201;
B:202;
 Valid;
Valid;
 none;
none;
 ic50 = 20 nM
317.134 C15 H9 Br O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U3R 2.21 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-338 HOMO SAPIENS ESTROGEN RECEPTOR ESTROGEN RECEPTOR BETA ER-BETA ER ESTROGEN NUCLEAR RECEPTOR TRANSCRIPTION FACTOR AGONIST
Ref.: DESIGN AND SYNTHESIS OF ARYL DIPHENOLIC AZOLES AS POTENT AND SELECTIVE ESTROGEN RECEPTOR-BETA LIGANDS. J.MED.CHEM. V. 47 5021 2004
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 1X76 ic50 = 1.9 nM 697 C15 H9 N O3 c1cc(ccc1c....
2 1ZAF ic50 = 20 nM 789 C15 H9 Br O3 c1cc(ccc1C....
3 1X7J ic50 = 9 nM GEN C15 H10 O5 c1cc(ccc1C....
4 1X78 ic50 = 14 nM 244 C16 H11 N O3 c1cc(ccc1c....
5 1U3S ic50 = 1.4 nM 797 C17 H11 N O3 c1cc(cc2c1....
6 1U3R ic50 = 5 nM 338 C17 H11 N O3 c1cc2c(ccc....
7 1X7B ic50 = 4.1 nM 041 C15 H10 F N O3 C=Cc1cc(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1X76 ic50 = 1.9 nM 697 C15 H9 N O3 c1cc(ccc1c....
2 1ZAF ic50 = 20 nM 789 C15 H9 Br O3 c1cc(ccc1C....
3 1X7J ic50 = 9 nM GEN C15 H10 O5 c1cc(ccc1C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 1X76 ic50 = 1.9 nM 697 C15 H9 N O3 c1cc(ccc1c....
2 1ZAF ic50 = 20 nM 789 C15 H9 Br O3 c1cc(ccc1C....
3 1X7J ic50 = 9 nM GEN C15 H10 O5 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 789; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 789 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 789; Similar ligands found: 286
No: Ligand Similarity coefficient
1 GEN 0.9637
2 ZTW 0.9570
3 HMO 0.9536
4 EES 0.9536
5 EI1 0.9477
6 7EL 0.9452
7 47X 0.9450
8 5OR 0.9450
9 6EL 0.9422
10 397 0.9422
11 OA4 0.9408
12 7EH 0.9386
13 EF2 0.9354
14 TFX 0.9350
15 H75 0.9347
16 0OK 0.9310
17 D64 0.9243
18 IQW 0.9231
19 EST 0.9220
20 7G0 0.9188
21 OLU 0.9182
22 4NR 0.9182
23 4CN 0.9176
24 DX8 0.9171
25 J84 0.9168
26 0NJ 0.9165
27 4DE 0.9156
28 15Q 0.9155
29 1HP 0.9149
30 G2V 0.9135
31 Q0K 0.9131
32 ZAR 0.9126
33 K3T 0.9119
34 F4U 0.9113
35 Y70 0.9095
36 AP6 0.9093
37 BC5 0.9089
38 FYR 0.9089
39 E6Q 0.9088
40 RSV 0.9086
41 120 0.9072
42 6H2 0.9066
43 AX1 0.9063
44 BMZ 0.9063
45 CR4 0.9063
46 613 0.9056
47 7FZ 0.9039
48 CUE 0.9031
49 738 0.9030
50 H4B 0.9030
51 KMP 0.9030
52 PQM 0.9028
53 121 0.9027
54 KP2 0.9025
55 68C 0.9023
56 3K1 0.9021
57 555 0.9021
58 PQS 0.9014
59 MI2 0.9010
60 7G2 0.9008
61 801 0.9003
62 124 0.9003
63 3QI 0.8997
64 3F4 0.8994
65 QME 0.8993
66 RGK 0.8992
67 SZ5 0.8991
68 LVY 0.8984
69 0DF 0.8983
70 3UG 0.8982
71 1Q4 0.8977
72 KW7 0.8973
73 AOM 0.8972
74 LR8 0.8970
75 041 0.8970
76 J3Z 0.8966
77 ESJ 0.8965
78 697 0.8961
79 6P3 0.8961
80 40N 0.8954
81 DX7 0.8952
82 HDI 0.8951
83 ECS 0.8950
84 WA1 0.8948
85 6WL 0.8946
86 ESZ 0.8940
87 C4E 0.8938
88 22M 0.8937
89 NVS 0.8935
90 0UL 0.8935
91 LU2 0.8932
92 2L1 0.8927
93 4AB 0.8920
94 VUP 0.8918
95 23M 0.8916
96 PIQ 0.8916
97 ESR 0.8915
98 6QT 0.8910
99 XYP XYP 0.8909
100 RKN 0.8908
101 HBI 0.8908
102 205 0.8908
103 MR4 0.8905
104 FCW 0.8903
105 EQU 0.8901
106 H2B 0.8901
107 5VU 0.8900
108 H50 0.8898
109 Z21 0.8897
110 CX6 0.8897
111 54E 0.8897
112 QS4 0.8895
113 WCU 0.8894
114 MR5 0.8892
115 CP6 0.8892
116 L2K 0.8890
117 2P3 0.8890
118 92O 0.8890
119 6DQ 0.8885
120 27F 0.8881
121 AJ6 0.8880
122 CU8 0.8879
123 9FH 0.8878
124 5TT 0.8877
125 72D 0.8877
126 YZ9 0.8875
127 AUG 0.8874
128 3WL 0.8874
129 DFL 0.8871
130 1CE 0.8867
131 6BK 0.8866
132 6VW 0.8865
133 3WK 0.8860
134 BHS 0.8860
135 X8I 0.8856
136 OSY 0.8855
137 5ZM 0.8855
138 XYS XYS 0.8853
139 6JM 0.8853
140 5XM 0.8851
141 SJR 0.8850
142 1V4 0.8849
143 51Y 0.8847
144 UAY 0.8846
145 2QV 0.8841
146 8D6 0.8841
147 AND 0.8828
148 AOX 0.8822
149 1GM 0.8822
150 0SY 0.8818
151 1V3 0.8815
152 5TU 0.8814
153 7L4 0.8814
154 GJG 0.8811
155 135 0.8807
156 AGI 0.8799
157 20D 0.8795
158 5S9 0.8792
159 BIO 0.8790
160 9KZ 0.8789
161 5SD 0.8783
162 STR 0.8780
163 5ER 0.8777
164 Q8G 0.8774
165 244 0.8771
166 NE1 0.8771
167 AUE 0.8769
168 HWB 0.8768
169 1V1 0.8765
170 D25 0.8762
171 EAA 0.8757
172 DHT 0.8755
173 802 0.8755
174 83D 0.8752
175 8M5 0.8751
176 72E 0.8751
177 39R 0.8749
178 FT6 0.8748
179 109 0.8744
180 IIH 0.8744
181 5EZ 0.8742
182 BX4 0.8742
183 LI7 0.8741
184 9JT 0.8739
185 0ON 0.8738
186 68B 0.8738
187 CWE 0.8736
188 NAR 0.8734
189 3JC 0.8732
190 ASD 0.8732
191 BG8 0.8731
192 AWE 0.8731
193 T98 0.8730
194 3WJ 0.8729
195 17M 0.8728
196 WG8 0.8727
197 FL8 0.8727
198 SNV 0.8723
199 KF5 0.8722
200 2OX 0.8721
201 57D 0.8721
202 CIU 0.8719
203 E92 0.8718
204 TES 0.8718
205 4UM 0.8717
206 Y27 0.8710
207 S0D 0.8709
208 22T 0.8709
209 OTA 0.8708
210 ZSP 0.8707
211 NXB 0.8700
212 AJ4 0.8700
213 2JX 0.8699
214 DFV 0.8697
215 A05 0.8696
216 BSU 0.8692
217 SDN 0.8692
218 NKI 0.8690
219 1EB 0.8690
220 0LA 0.8688
221 5AD 0.8686
222 KXN 0.8682
223 B2L 0.8674
224 XDL XYP 0.8674
225 7FU 0.8671
226 1DR 0.8670
227 4L2 0.8669
228 VC3 0.8669
229 16G 0.8668
230 LVE 0.8667
231 R18 0.8665
232 5B2 0.8664
233 6JO 0.8660
234 K0G 0.8659
235 DX2 0.8658
236 AQN 0.8657
237 26C 0.8657
238 LR2 0.8652
239 WV7 0.8649
240 245 0.8646
241 3MI 0.8642
242 Q11 0.8639
243 79X 0.8637
244 2QU 0.8635
245 CX5 0.8635
246 AVX 0.8635
247 OPA 0.8634
248 8SK 0.8630
249 QUE 0.8627
250 AJ1 0.8626
251 MQR 0.8623
252 L1T 0.8621
253 1Q1 0.8620
254 5CK 0.8619
255 5E5 0.8611
256 J2P 0.8608
257 1V8 0.8607
258 STL 0.8606
259 EAT 0.8603
260 3WO 0.8599
261 3WN 0.8599
262 M16 0.8595
263 J2N 0.8594
264 108 0.8593
265 CHQ 0.8585
266 EAE 0.8585
267 1Q2 0.8582
268 J2W 0.8581
269 A9B 0.8578
270 ETC 0.8577
271 AJ8 0.8576
272 AJG 0.8570
273 FLP 0.8566
274 DH2 0.8565
275 FHV 0.8559
276 J1K 0.8555
277 6WR 0.8555
278 CMP 0.8551
279 SJK 0.8548
280 RDV 0.8541
281 PZ8 0.8535
282 SAU 0.8533
283 0FR 0.8528
284 LJ2 0.8517
285 IW3 0.8514
286 BP5 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U3R; Ligand: 338; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1u3r.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3RY9 1CA 34.0249
2 3RY9 1CA 34.0249
3 4LSJ LSJ 34.0249
4 3V49 PK0 35.2697
5 5L7G 6QE 39.4191
6 2Q1H AS4 43.1535
Pocket No.: 2; Query (leader) PDB : 1U3R; Ligand: 338; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 1u3r.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3RY9 1CA 34.0249
2 3RY9 1CA 34.0249
3 4LSJ LSJ 34.0249
4 3V49 PK0 35.2697
5 5L7G 6QE 39.4191
6 1SR7 MOF 41.0788
7 4M8E 29V 42.8571
8 2Q1H AS4 43.1535
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