Receptor
PDB id Resolution Class Description Source Keywords
5HRW 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FIFTH BROMODOMAIN OF HUMAN PB1 IN C WITH 1-PROPYLISOCHROMENO[3,4-C]PYRAZOL-5(2H)-ONE) COMPOUND HOMO SAPIENS PBRM1 BRG1-ASSOCIATED FACTOR 180 TRANSCRIPTION CHROMATIN REMODELING
Ref.: DISCOVERY AND OPTIMIZATION OF A SELECTIVE LIGAND FO SWITCH/SUCROSE NONFERMENTING-RELATED BROMODOMAINS O POLYBROMO PROTEIN-1 BY THE USE OF VIRTUAL SCREENING HYDRATION ANALYSIS. J.MED.CHEM. V. 59 8787 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:803;
A:804;
A:805;
A:802;
B:802;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
64E B:801;
A:801;
Valid;
Valid;
none;
none;
submit data
228.247 C13 H12 N2 O2 CCCc1...
SO4 A:806;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FH7 1.47 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FIFTH BROMODOMAIN OF HUMAN PB1 IN C WITH COMPOUND 18 HOMO SAPIENS PBRM1 BRG1-ASSOCIATED FACTOR 180 TRANSCRIPTION CHROMATIN REMODELING
Ref.: IDENTIFICATION AND DEVELOPMENT OF 2,3-DIHYDROPYRROLO[1,2-A]QUINAZOLIN-5(1H)-ONE INHIB TARGETING BROMODOMAINS WITHIN THE SWITCH/SUCROSE NONFERMENTING COMPLEX. J.MED.CHEM. V. 59 5095 2016
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5II1 - 6BL C11 H8 N2 O2 Cc1c-2c([n....
2 5HRV - 64C C12 H10 N2 O2 CCc1c-2c([....
3 3MB4 - MB3 C5 H9 N O CN1CCCC1=O
4 5FH6 - 5XM C17 H21 N3 O c1ccc2c(c1....
5 5II2 - LU2 C15 H10 O6 c1cc(c(cc1....
6 5FH8 Kd = 170 nM 5XK C17 H19 Cl N2 O CCC(CC)Cc1....
7 5IID - 6BK C15 H10 O5 c1cc(c2c(c....
8 5HRW - 64E C13 H12 N2 O2 CCCc1c-2c(....
9 5HRX - 64F C14 H14 N2 O2 CCCCc1c-2c....
10 5FH7 Kd = 137 nM 5XL C14 H14 Cl N3 O CN(C)Cc1cc....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5II1 - 6BL C11 H8 N2 O2 Cc1c-2c([n....
2 5HRV - 64C C12 H10 N2 O2 CCc1c-2c([....
3 3MB4 - MB3 C5 H9 N O CN1CCCC1=O
4 5FH6 - 5XM C17 H21 N3 O c1ccc2c(c1....
5 5II2 - LU2 C15 H10 O6 c1cc(c(cc1....
6 5FH8 Kd = 170 nM 5XK C17 H19 Cl N2 O CCC(CC)Cc1....
7 5IID - 6BK C15 H10 O5 c1cc(c2c(c....
8 5HRW - 64E C13 H12 N2 O2 CCCc1c-2c(....
9 5HRX - 64F C14 H14 N2 O2 CCCCc1c-2c....
10 5FH7 Kd = 137 nM 5XL C14 H14 Cl N3 O CN(C)Cc1cc....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5II1 - 6BL C11 H8 N2 O2 Cc1c-2c([n....
2 5HRV - 64C C12 H10 N2 O2 CCc1c-2c([....
3 3MB4 - MB3 C5 H9 N O CN1CCCC1=O
4 5FH6 - 5XM C17 H21 N3 O c1ccc2c(c1....
5 5II2 - LU2 C15 H10 O6 c1cc(c(cc1....
6 5FH8 Kd = 170 nM 5XK C17 H19 Cl N2 O CCC(CC)Cc1....
7 5IID - 6BK C15 H10 O5 c1cc(c2c(c....
8 5HRW - 64E C13 H12 N2 O2 CCCc1c-2c(....
9 5HRX - 64F C14 H14 N2 O2 CCCCc1c-2c....
10 5FH7 Kd = 137 nM 5XL C14 H14 Cl N3 O CN(C)Cc1cc....
11 6HAZ - FX5 C14 H18 N5 O c1ccc(c(c1....
12 3UVD - MB3 C5 H9 N O CN1CCCC1=O
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 64E; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 64E 1 1
2 64F 0.8 0.959184
3 64C 0.722222 0.957447
4 6BL 0.525424 0.851064
Similar Ligands (3D)
Ligand no: 1; Ligand: 64E; Similar ligands found: 293
No: Ligand Similarity coefficient
1 3N4 0.9487
2 774 0.9342
3 P83 0.9331
4 C9E 0.9329
5 R6T 0.9321
6 1QP 0.9320
7 EYM 0.9293
8 EYA 0.9280
9 ONZ 0.9273
10 X8D 0.9272
11 28N 0.9259
12 5WT 0.9249
13 RZH 0.9163
14 30G 0.9144
15 9AP 0.9130
16 0XT 0.9125
17 7FF 0.9094
18 LDR 0.9089
19 E7R 0.9085
20 XM5 0.9078
21 IBM 0.9077
22 4VS 0.9061
23 DBF 0.9051
24 JAK 0.9042
25 JTA 0.9036
26 AC2 0.9034
27 7ZC 0.9033
28 GNV 0.9033
29 YEX 0.9027
30 ZME 0.9022
31 T28 0.9019
32 X0T 0.9018
33 28S 0.9017
34 JWS 0.9017
35 55D 0.9008
36 5WS 0.9000
37 7I2 0.8995
38 UFO 0.8993
39 ELH 0.8988
40 AH9 0.8984
41 B21 0.8977
42 SRO 0.8975
43 2FQ 0.8973
44 34L 0.8973
45 QNA 0.8969
46 4B0 0.8967
47 W8G 0.8961
48 MN QAY 0.8955
49 8G6 0.8953
50 2JK 0.8950
51 C2Y 0.8947
52 FLV 0.8946
53 226 0.8946
54 8XQ 0.8943
55 BPU 0.8941
56 HNQ 0.8931
57 XFE 0.8923
58 2LY 0.8921
59 5WU 0.8919
60 B0K 0.8918
61 MYI 0.8912
62 7B3 0.8902
63 4A1 0.8901
64 EGR 0.8901
65 F5C 0.8895
66 2K8 0.8894
67 DK1 0.8892
68 CCV 0.8889
69 5VJ 0.8886
70 ALR 0.8885
71 XEZ 0.8882
72 JXW 0.8881
73 B2E 0.8881
74 5XL 0.8879
75 6X9 0.8874
76 3J8 0.8867
77 4AN 0.8865
78 7MX 0.8865
79 I6G 0.8863
80 II4 0.8862
81 537 0.8859
82 372 0.8857
83 PH2 0.8855
84 8GK 0.8853
85 TOF 0.8852
86 K68 0.8852
87 Q5M 0.8847
88 AO6 0.8846
89 HA6 0.8845
90 JP2 0.8842
91 772 0.8841
92 X11 0.8836
93 CG8 0.8836
94 CIY 0.8835
95 TIY 0.8835
96 582 0.8835
97 KLK 0.8834
98 FXH 0.8834
99 BK9 0.8827
100 MFZ 0.8820
101 HHR 0.8820
102 NBV 0.8820
103 GNJ 0.8816
104 2T4 0.8810
105 JR2 0.8810
106 UQ1 0.8810
107 NTZ 0.8809
108 JYT 0.8807
109 4KL 0.8805
110 PVQ 0.8804
111 4ME 0.8803
112 V1T 0.8796
113 DBQ 0.8792
114 JY4 0.8791
115 TQU 0.8789
116 AMR 0.8785
117 1KP 0.8783
118 A0O 0.8782
119 KY3 0.8782
120 MNX 0.8779
121 CPW 0.8779
122 78P 0.8779
123 JXK 0.8778
124 HHS 0.8778
125 CGW 0.8776
126 96U 0.8773
127 PEY 0.8772
128 CB1 0.8772
129 4XY 0.8770
130 5WY 0.8769
131 N8Y 0.8767
132 E35 0.8764
133 1X8 0.8760
134 MUA 0.8759
135 MT8 0.8758
136 B56 0.8756
137 RH1 0.8752
138 JXZ 0.8752
139 7M6 0.8751
140 ETV 0.8749
141 M6Z 0.8745
142 FSU 0.8745
143 0F9 0.8745
144 TQ1 0.8740
145 0Q2 0.8733
146 AH6 0.8730
147 3Y7 0.8729
148 VXX 0.8728
149 N7I 0.8727
150 CFF 0.8725
151 0FO 0.8724
152 E1K 0.8724
153 HBI 0.8723
154 0FK 0.8722
155 HWH 0.8722
156 BB4 0.8722
157 ZZZ 0.8720
158 PVK 0.8719
159 OUB 0.8719
160 QX4 0.8719
161 DPZ 0.8718
162 UAN 0.8715
163 7ZE 0.8715
164 DNC 0.8712
165 878 0.8711
166 AJV 0.8707
167 Z5P 0.8707
168 ZYV 0.8706
169 HDU 0.8705
170 5OF 0.8704
171 N0Z 0.8698
172 GHM 0.8696
173 MVN 0.8696
174 Q7A 0.8696
175 CKA 0.8695
176 NAG 0.8695
177 8HC 0.8692
178 TXQ 0.8689
179 9UL 0.8688
180 1X7 0.8688
181 X8E 0.8685
182 MXX 0.8685
183 VYM 0.8682
184 B23 0.8680
185 CZ0 0.8680
186 DPT 0.8679
187 GNM 0.8679
188 WUB 0.8675
189 QPR 0.8674
190 DNA 0.8674
191 PBG 0.8673
192 H4B 0.8673
193 Z73 0.8670
194 JF2 0.8664
195 9FE 0.8662
196 2SX 0.8661
197 H70 0.8660
198 HRM 0.8660
199 DY5 0.8657
200 DX3 0.8652
201 8DA 0.8651
202 TRF 0.8651
203 GO1 0.8650
204 UXH 0.8650
205 L21 0.8650
206 CK2 0.8649
207 EVO 0.8649
208 6ME 0.8644
209 PRF 0.8642
210 18N 0.8638
211 DW5 0.8637
212 AJY 0.8636
213 THM 0.8635
214 QR2 0.8635
215 NID 0.8634
216 ZSP 0.8632
217 11G 0.8631
218 T6Z 0.8631
219 K3Q 0.8630
220 TCR 0.8630
221 44V 0.8627
222 BHF 0.8627
223 Q77 0.8626
224 K37 0.8625
225 IPT 0.8625
226 TRP 0.8624
227 39O 0.8624
228 465 0.8623
229 8Y7 0.8623
230 ROI 0.8623
231 9MG 0.8620
232 DQU 0.8620
233 FER 0.8620
234 GNY 0.8619
235 BIO 0.8618
236 4UB 0.8616
237 XHP 0.8615
238 DNF 0.8614
239 GJK 0.8613
240 5PX 0.8612
241 M9N 0.8612
242 GRI 0.8611
243 6E8 0.8610
244 4NO 0.8610
245 RHN 0.8609
246 2J9 0.8609
247 B60 0.8607
248 BDP 0.8606
249 H7S 0.8605
250 H33 0.8604
251 I7C 0.8600
252 B62 0.8599
253 MAQ 0.8599
254 44W 0.8599
255 8MO 0.8598
256 VK3 0.8598
257 RB2 0.8596
258 4MU 0.8594
259 19E 0.8594
260 SU9 0.8592
261 XQK 0.8591
262 EY7 0.8587
263 H5B 0.8587
264 209 0.8586
265 M5H 0.8586
266 ZYR 0.8585
267 2AN 0.8585
268 TCW 0.8585
269 LP8 0.8583
270 5VL 0.8582
271 LI6 0.8580
272 MAG 0.8579
273 OTW 0.8575
274 6ZW 0.8573
275 2AK 0.8570
276 N88 0.8567
277 ML1 0.8566
278 UN9 0.8561
279 JYB 0.8560
280 RXA 0.8558
281 GO8 0.8557
282 1A7 0.8557
283 KDO 0.8553
284 27M 0.8550
285 5JT 0.8549
286 SYA 0.8548
287 M9K 0.8540
288 HQD 0.8536
289 G6P 0.8526
290 APS 0.8526
291 CLZ 0.8522
292 INE 0.8520
293 AZ9 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FH7; Ligand: 5XL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5fh7.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5FH7; Ligand: 5XL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5fh7.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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