Receptor
PDB id Resolution Class Description Source Keywords
5f25 1.68 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BRD9 BROMODOMAIN IN COMPLEX WITH CO HOMO SAPIENS BROMODOMAIN INHIBITOR TRANSCRIPTION
Ref.: STRUCTURE-BASED DESIGN OF AN IN VIVO ACTIVE SELECTI INHIBITOR. J.MED.CHEM. V. 59 4462 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5TU B:201;
A:201;
Valid;
Valid;
none;
none;
Kd = 9.1 uM
242.273 C14 H14 N2 O2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F1H 1.82 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BRD9 BROMODAMIAN IN COMPLEX WITH BI HOMO SAPIENS BROMODOMAIN INHIBITOR TRANSCRIPTION
Ref.: STRUCTURE-BASED DESIGN OF AN IN VIVO ACTIVE SELECTI INHIBITOR. J.MED.CHEM. V. 59 4462 2016
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6V1B Kd = 37 nM H1B C22 H22 F3 N3 O3 S2 CCN1C=C(c2....
2 6V0X Kd = 277 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
3 4XY8 Kd = 397 nM 43U C12 H10 Br N5 O COc1ccc(cc....
4 5IGM Kd = 41.7 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
5 4Z6H Kd = 612 nM 4L2 C16 H18 N2 O2 CC1=CC(=O)....
6 6HM0 Kd = 73 nM GBW C50 H64 N8 O9 S Cc1c(scn1)....
7 5F1H Kd = 14.1 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
8 5F1L ic50 = 21 nM 5U2 C19 H24 N2 O4 CC1=CC(=CN....
9 5F25 Kd = 9.1 uM 5TU C14 H14 N2 O2 CC1=CC(=CN....
10 4Z6I - 4L3 C27 H31 N3 O4 CC1=CC(=O)....
11 6V0S Kd = 16000 nM EAE C13 H15 N O2 S CCN1c2cc(c....
12 5EU1 Kd = 15.4 nM 5SW C20 H23 N3 O3 CN1C=C(c2c....
13 6V14 Kd = 82 nM QMG C20 H19 N3 O2 Cc1ccc(cc1....
14 5F2P Kd = 37.5 uM 5TY C10 H12 N4 O CN1C=Cc2c(....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5I7Y Kd = 52 nM 69G C20 H21 N3 O2 C/C=C/CN1C....
2 4UIW ic50 = 0.00000001 M H1B C22 H22 F3 N3 O3 S2 CCN1C=C(c2....
3 4UIV ic50 = 0.00000001 M XZB C21 H20 F3 N3 O3 S2 CN1C=C(c2c....
4 5JI8 Kd = 23.4 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
5 5MKY ic50 = 2 uM I0D C15 H17 Cl N4 O CN1CCc2c(c....
6 4UIU ic50 = 0.00000001 M TVU C22 H24 N2 O6 S2 CN1C=C(c2c....
7 4UIT ic50 = 0.00000001 M N1D C22 H25 N3 O6 S2 CN1C=C(c2c....
8 5I40 ic50 = 13.7 uM 67N C8 H8 N2 O CN1C=Cc2cc....
9 5I7X Kd = 53 nM 67B C17 H17 N3 O2 CN1C=C(c2c....
10 6V1B Kd = 37 nM H1B C22 H22 F3 N3 O3 S2 CCN1C=C(c2....
11 6V0X Kd = 277 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
12 4XY8 Kd = 397 nM 43U C12 H10 Br N5 O COc1ccc(cc....
13 5IGM Kd = 41.7 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
14 4Z6H Kd = 612 nM 4L2 C16 H18 N2 O2 CC1=CC(=O)....
15 6HM0 Kd = 73 nM GBW C50 H64 N8 O9 S Cc1c(scn1)....
16 5F1H Kd = 14.1 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
17 5F1L ic50 = 21 nM 5U2 C19 H24 N2 O4 CC1=CC(=CN....
18 5F25 Kd = 9.1 uM 5TU C14 H14 N2 O2 CC1=CC(=CN....
19 4Z6I - 4L3 C27 H31 N3 O4 CC1=CC(=O)....
20 6V0S Kd = 16000 nM EAE C13 H15 N O2 S CCN1c2cc(c....
21 5EU1 Kd = 15.4 nM 5SW C20 H23 N3 O3 CN1C=C(c2c....
22 6V14 Kd = 82 nM QMG C20 H19 N3 O2 Cc1ccc(cc1....
23 5F2P Kd = 37.5 uM 5TY C10 H12 N4 O CN1C=Cc2c(....
24 6V1E Kd = 121 nM 5SW C20 H23 N3 O3 CN1C=C(c2c....
25 6V17 Kd = 148 nM H1B C22 H22 F3 N3 O3 S2 CCN1C=C(c2....
26 6V0Q Kd = 4200 nM EAE C13 H15 N O2 S CCN1c2cc(c....
27 6V1H Kd = 114 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
28 6V16 Kd = 556 nM QMG C20 H19 N3 O2 Cc1ccc(cc1....
29 6V1F Kd = 418 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
50% Homology Family (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5I7Y Kd = 52 nM 69G C20 H21 N3 O2 C/C=C/CN1C....
2 4UIW ic50 = 0.00000001 M H1B C22 H22 F3 N3 O3 S2 CCN1C=C(c2....
3 4UIV ic50 = 0.00000001 M XZB C21 H20 F3 N3 O3 S2 CN1C=C(c2c....
4 5JI8 Kd = 23.4 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
5 5MKY ic50 = 2 uM I0D C15 H17 Cl N4 O CN1CCc2c(c....
6 4UIU ic50 = 0.00000001 M TVU C22 H24 N2 O6 S2 CN1C=C(c2c....
7 4UIT ic50 = 0.00000001 M N1D C22 H25 N3 O6 S2 CN1C=C(c2c....
8 5I40 ic50 = 13.7 uM 67N C8 H8 N2 O CN1C=Cc2cc....
9 5I7X Kd = 53 nM 67B C17 H17 N3 O2 CN1C=C(c2c....
10 6V1B Kd = 37 nM H1B C22 H22 F3 N3 O3 S2 CCN1C=C(c2....
11 6V0X Kd = 277 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
12 4XY8 Kd = 397 nM 43U C12 H10 Br N5 O COc1ccc(cc....
13 5IGM Kd = 41.7 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
14 4Z6H Kd = 612 nM 4L2 C16 H18 N2 O2 CC1=CC(=O)....
15 6HM0 Kd = 73 nM GBW C50 H64 N8 O9 S Cc1c(scn1)....
16 5F1H Kd = 14.1 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
17 5F1L ic50 = 21 nM 5U2 C19 H24 N2 O4 CC1=CC(=CN....
18 5F25 Kd = 9.1 uM 5TU C14 H14 N2 O2 CC1=CC(=CN....
19 4Z6I - 4L3 C27 H31 N3 O4 CC1=CC(=O)....
20 6V0S Kd = 16000 nM EAE C13 H15 N O2 S CCN1c2cc(c....
21 5EU1 Kd = 15.4 nM 5SW C20 H23 N3 O3 CN1C=C(c2c....
22 6V14 Kd = 82 nM QMG C20 H19 N3 O2 Cc1ccc(cc1....
23 5F2P Kd = 37.5 uM 5TY C10 H12 N4 O CN1C=Cc2c(....
24 5E3D Kd = 95 uM 5JL C5 H4 N4 O S2 C12=C(NC(=....
25 5C87 - 4YS C9 H7 N O c1ccc2c(c1....
26 5O4T - 9KT C10 H10 N2 O2 CN1c2ccccc....
27 5OV8 Kd = 18 uM AXN C24 H30 N4 O4 S CC(C)Cc1cc....
28 5O4S ic50 = 3.4 uM 9KW C24 H28 N4 O5 S CN1c2cc(c(....
29 5MWH Kd = 1.8 uM UWX C24 H30 N4 O5 S CC(C)Cc1cc....
30 5DY7 - 5GT C9 H7 F3 N2 O c1cc2c(cc1....
31 5T4V ic50 = 60 nM N48 C19 H17 N3 O4 S CC1=CC(=O)....
32 5DYC - 5GU C8 H7 Br N2 O c1cc2c(cc1....
33 5O55 - 9L5 C19 H23 N5 O2 CCN1c2ccc(....
34 5EQ1 Kd = 21 uM BEA C9 H8 N3 S Cc1cccc2c1....
35 5G4S ic50 = 1 uM 8VI C24 H31 N5 O3 CCN(c1cc2c....
36 5EWC - 5SJ C12 H14 N2 O3 CCOC(=O)c1....
37 5EPR Kd = 91 uM 5QY C9 H10 N2 O C[C@H]1C(=....
38 5EVA - 5S9 C11 H9 F2 N3 O Cn1c(ccn1)....
39 5ETD - 5RN C10 H9 N O CC(=O)c1c[....
40 5DYA - 5GV C11 H12 N2 O3 CC[C@@H]1C....
41 5EV9 - 5SB C14 H12 N4 O CC(=O)Nc1c....
42 5MYG Kd = 31 nM LS8 C19 H17 N3 O4 S CC1=Cc2cc(....
43 5MWZ Kd = 7.1 uM KGU C24 H36 N6 O3 CCN1c2cc(c....
44 5G4R ic50 = 7.943 nM LF1 C22 H27 N5 O3 C[C@@H]1CN....
45 5OWA Kd = 3.5 uM B0H C17 H24 N4 O2 S Cc1c(oc(n1....
46 5EM3 - 5Q0 C9 H7 N O c1cc2c(ccc....
47 5ETB Kd = 29 uM 5RO C11 H11 N O Cc1cccc2c1....
48 4UYE Kd = 9.54 nM 9F9 C22 H26 N4 O3 CN1c2cc(c(....
49 5O5F - 9LT C22 H20 F N5 O3 CCN1c2ccc(....
50 5O5A - 9LN C22 H21 N5 O3 CCN1c2ccc(....
51 5O5H - 9LK C17 H14 Cl N3 O3 Cc1c(oc(n1....
52 5C7N Kd = 0.27 uM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
53 5EPS Kd = 38 uM 5QX C9 H10 N2 O CN1c2ccccc....
54 5MWG ic50 = 1.7 uM WGX C25 H30 N4 O4 S CN1c2cc(c(....
55 5D7X Kd = 15 uM XZ8 C14 H13 N3 O2 CC1=C(C(=O....
56 6EKQ Kd = 10.9 uM B0H C17 H24 N4 O2 S Cc1c(oc(n1....
57 6V1E Kd = 121 nM 5SW C20 H23 N3 O3 CN1C=C(c2c....
58 6V17 Kd = 148 nM H1B C22 H22 F3 N3 O3 S2 CCN1C=C(c2....
59 6V0Q Kd = 4200 nM EAE C13 H15 N O2 S CCN1c2cc(c....
60 6V1H Kd = 114 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
61 6V16 Kd = 556 nM QMG C20 H19 N3 O2 Cc1ccc(cc1....
62 6V1F Kd = 418 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
63 3RCW - MB3 C5 H9 N O CN1CCCC1=O
64 5N49 ic50 = 450 nM 8LW C22 H17 N3 O3 Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5TU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5TU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5TU; Similar ligands found: 338
No: Ligand Similarity coefficient
1 MR4 0.9777
2 MR5 0.9736
3 FBC 0.9589
4 MR6 0.9513
5 6H2 0.9481
6 7FZ 0.9461
7 6P3 0.9453
8 F36 0.9405
9 4FC 0.9384
10 08C 0.9381
11 1Q1 0.9367
12 PW5 0.9336
13 O53 0.9334
14 LJ5 0.9318
15 L2K 0.9309
16 XAV 0.9305
17 06R 0.9300
18 LJ2 0.9297
19 IIH 0.9285
20 29F 0.9282
21 BX4 0.9278
22 91F 0.9275
23 27F 0.9265
24 72G 0.9259
25 613 0.9258
26 3K1 0.9257
27 CR4 0.9246
28 397 0.9245
29 LJ1 0.9244
30 135 0.9242
31 801 0.9242
32 NE2 0.9240
33 1UT 0.9239
34 6T5 0.9234
35 A63 0.9228
36 120 0.9226
37 124 0.9219
38 1V0 0.9216
39 31F 0.9216
40 121 0.9215
41 U13 0.9215
42 1UR 0.9208
43 2UV 0.9193
44 RGK 0.9191
45 97K 0.9188
46 W2E 0.9179
47 WA1 0.9178
48 IW3 0.9177
49 A6Z 0.9166
50 DFL 0.9157
51 ZTW 0.9151
52 1UZ 0.9146
53 G2V 0.9146
54 F18 0.9143
55 47X 0.9140
56 PQM 0.9133
57 SZ5 0.9132
58 WF4 0.9128
59 2ZI 0.9128
60 3F4 0.9125
61 72D 0.9125
62 GVI 0.9122
63 A64 0.9120
64 STL 0.9113
65 NPZ 0.9110
66 68C 0.9110
67 122 0.9109
68 EES 0.9109
69 9C8 0.9105
70 PQS 0.9102
71 HDI 0.9099
72 IY5 0.9098
73 TID 0.9098
74 8UY 0.9094
75 BMZ 0.9093
76 4ZF 0.9091
77 7EH 0.9091
78 IW4 0.9088
79 245 0.9086
80 TH1 0.9084
81 PCQ 0.9084
82 IW5 0.9073
83 7G2 0.9073
84 JTE 0.9068
85 FYR 0.9068
86 PIT 0.9067
87 26C 0.9064
88 NKI 0.9062
89 1Q2 0.9061
90 1V8 0.9056
91 GN5 0.9055
92 TVZ 0.9054
93 P4T 0.9051
94 H50 0.9050
95 7ZO 0.9050
96 JTN 0.9049
97 1V1 0.9049
98 25F 0.9045
99 KHP 0.9044
100 A26 0.9043
101 LR8 0.9037
102 MRE 0.9035
103 NU3 0.9032
104 5WW 0.9031
105 8M5 0.9031
106 JFS 0.9030
107 WCU 0.9029
108 JTK 0.9027
109 A73 0.9026
110 72H 0.9025
111 F08 0.9024
112 4CN 0.9019
113 1UW 0.9019
114 0NJ 0.9018
115 J45 0.9017
116 3Q0 0.9014
117 S0D 0.9011
118 U55 0.9010
119 9JT 0.9010
120 833 0.9004
121 XYP XYP 0.8997
122 SNV 0.8993
123 1HP 0.8983
124 83D 0.8980
125 NBZ GLA 0.8979
126 ZRK 0.8979
127 3N0 0.8977
128 JAH 0.8975
129 0UL 0.8971
130 ZRL 0.8970
131 SWX 0.8969
132 IMK 0.8967
133 802 0.8965
134 H2W 0.8964
135 20D 0.8964
136 KLS 0.8963
137 YE6 0.8963
138 6BK 0.8963
139 CDJ 0.8963
140 IW1 0.8962
141 OLU 0.8959
142 5VU 0.8955
143 VT3 0.8955
144 334 0.8952
145 W8L 0.8951
146 FHV 0.8950
147 338 0.8950
148 WG8 0.8946
149 M3W 0.8941
150 AWE 0.8940
151 U4J 0.8938
152 BVB 0.8936
153 47V 0.8933
154 2QV 0.8932
155 5YA 0.8932
156 XYS XYS 0.8929
157 907 0.8922
158 LU2 0.8913
159 7G0 0.8912
160 5S9 0.8911
161 F1T 0.8907
162 0SY 0.8902
163 38E 0.8901
164 GF7 0.8899
165 RE2 0.8895
166 J3B 0.8894
167 A05 0.8888
168 23M 0.8886
169 2PV 0.8881
170 WLH 0.8873
171 LMZ 0.8872
172 E9L 0.8872
173 LZ4 0.8870
174 E3X 0.8866
175 3CA 0.8863
176 C4E 0.8861
177 MI2 0.8860
178 IEE 0.8859
179 L43 0.8859
180 TVC 0.8852
181 5TT 0.8851
182 NAR 0.8850
183 CMG 0.8850
184 DFV 0.8849
185 8V8 0.8849
186 CWE 0.8847
187 O9Z 0.8846
188 2PK 0.8845
189 ZEA 0.8843
190 O9T 0.8833
191 Q9T 0.8833
192 TFX 0.8832
193 ECZ 0.8832
194 Q92 0.8832
195 205 0.8832
196 2OX 0.8829
197 7N8 0.8827
198 D26 0.8824
199 J8D 0.8823
200 T5J 0.8821
201 AUY 0.8820
202 PNW 0.8819
203 1R5 0.8818
204 1FL 0.8818
205 22M 0.8818
206 CBE 0.8814
207 789 0.8814
208 147 0.8812
209 2WU 0.8811
210 MHB 0.8804
211 C0V 0.8802
212 G1L 0.8801
213 5CK 0.8796
214 S1C 0.8795
215 OSY 0.8795
216 ERZ 0.8794
217 AJ4 0.8794
218 UN4 0.8794
219 6SD 0.8793
220 GEN 0.8788
221 FY8 0.8787
222 D25 0.8785
223 AVX 0.8785
224 1XS 0.8783
225 FZM 0.8783
226 JKN 0.8783
227 AGI 0.8782
228 LWA 0.8778
229 3D3 0.8777
230 H75 0.8776
231 KWV 0.8775
232 3CX 0.8774
233 6QT 0.8769
234 J2N 0.8767
235 FMH 0.8766
236 CIU 0.8766
237 0XR 0.8765
238 KW7 0.8759
239 LOT 0.8758
240 6DQ 0.8752
241 IW2 0.8752
242 123 0.8749
243 NW1 0.8749
244 697 0.8747
245 4GU 0.8747
246 J1K 0.8739
247 K0G 0.8739
248 DZ2 0.8738
249 SDN 0.8734
250 7EL 0.8732
251 IDZ 0.8729
252 0DF 0.8729
253 AYS 0.8728
254 3G5 0.8728
255 FLP 0.8727
256 PNG 0.8724
257 S45 0.8719
258 FHI 0.8717
259 HRM 0.8716
260 A9B 0.8716
261 28A 0.8715
262 PNJ 0.8711
263 JNW 0.8702
264 S98 0.8701
265 RNP 0.8700
266 VC3 0.8698
267 H32 0.8698
268 PIQ 0.8697
269 NQ7 0.8695
270 BXS 0.8694
271 ITE 0.8693
272 CT7 0.8693
273 GOE 0.8690
274 0K7 0.8682
275 A51 0.8682
276 BO1 0.8680
277 NZ4 0.8676
278 LJ3 0.8672
279 ZYC 0.8668
280 5CX 0.8666
281 8E3 0.8664
282 LI7 0.8660
283 AOY 0.8660
284 3WL 0.8655
285 D8B 0.8655
286 32F 0.8650
287 7FC 0.8649
288 0DJ 0.8649
289 1OT 0.8647
290 SJR 0.8645
291 BC5 0.8645
292 E6Q 0.8644
293 BNY 0.8641
294 6JP 0.8635
295 68B 0.8632
296 ESE 0.8631
297 DUL 0.8630
298 LVY 0.8630
299 1VG 0.8628
300 BJ4 0.8627
301 A5Q 0.8627
302 GA6 0.8627
303 AV6 0.8624
304 C53 0.8623
305 M16 0.8623
306 3D8 0.8622
307 9EG 0.8618
308 4UM 0.8617
309 HV4 0.8613
310 94X 0.8611
311 OUG 0.8611
312 AT2 0.8603
313 ESJ 0.8602
314 M4N 0.8600
315 DZ1 0.8596
316 J84 0.8593
317 9B2 0.8590
318 EQW 0.8588
319 YZ9 0.8588
320 SQM 0.8586
321 18E 0.8584
322 F33 0.8580
323 28B 0.8577
324 HWB 0.8577
325 39R 0.8577
326 9AW 0.8575
327 97Z 0.8572
328 NNF 0.8570
329 4HB 0.8569
330 42R 0.8568
331 HRD 0.8555
332 B7H 0.8555
333 XDL XYP 0.8548
334 0LA 0.8546
335 5M2 0.8543
336 4TX 0.8538
337 7FU 0.8524
338 MBE 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5F1H; Ligand: 5U6; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 5f1h.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6J3P B8O 34.9594
2 6J3O B4L 35
3 6J3O B4L 35
4 5TPX 7H7 35.7724
Pocket No.: 2; Query (leader) PDB : 5F1H; Ligand: 5U6; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 5f1h.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6J3P B8O 34.9594
2 6J3P B8O 34.9594
3 6J3O B4L 35
4 5TPX 7H7 35.7724
5 5MLJ 9ST 38.3929
6 5MLJ 9ST 38.3929
7 5ML0 P2L 39.0909
8 5FDZ 5X0 41.1765
9 5FDZ 5X0 41.1765
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