Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5XL A:803;
B:801;
 Valid;
Valid;
 none;
none;
 Kd = 137 nM
275.733 C14 H14 Cl N3 O CN(C)...
EDO A:801;
A:802;
 Invalid;
Invalid;
 none;
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
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: 5XL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5XL 1 1
2 5XK 0.630769 0.854545
Similar Ligands (3D)
Ligand no: 1; Ligand: 5XL; Similar ligands found: 317
No: Ligand Similarity coefficient
1 RHN 0.9389
2 M3F 0.9349
3 IKY 0.9169
4 AQN 0.9151
5 B2E 0.9135
6 BIO 0.9133
7 9OF 0.9130
8 MN QAY 0.9107
9 7AP 0.9107
10 H2B 0.9083
11 6BK 0.9066
12 9CE 0.9066
13 ONZ 0.9064
14 QNM 0.9061
15 5WT 0.9048
16 Z25 0.9043
17 4ZF 0.9043
18 LU2 0.9043
19 HRM 0.9033
20 5WS 0.9030
21 CX6 0.9029
22 O9Q 0.9028
23 8SK 0.9028
24 3JC 0.9022
25 DX2 0.9021
26 ADL 0.9013
27 6TJ 0.9002
28 EST 0.8999
29 EQU 0.8999
30 1QV 0.8997
31 SDN 0.8997
32 HBI 0.8988
33 IDD 0.8985
34 GI1 0.8982
35 4CN 0.8979
36 2WU 0.8979
37 H4B 0.8975
38 7A9 0.8975
39 B21 0.8974
40 1DR 0.8971
41 UN9 0.8971
42 S98 0.8965
43 ZSP 0.8965
44 NRA 0.8958
45 68C 0.8957
46 CHQ 0.8956
47 ECS 0.8956
48 C09 0.8955
49 NEU 0.8955
50 YEX 0.8950
51 BA5 0.8949
52 LFN 0.8949
53 NDD 0.8947
54 AP6 0.8946
55 FNT 0.8943
56 J3Z 0.8936
57 ITE 0.8935
58 22T 0.8932
59 2J1 0.8931
60 Z17 0.8928
61 5ER 0.8928
62 8M5 0.8926
63 8Y7 0.8920
64 57D 0.8918
65 5V7 0.8917
66 2GQ 0.8915
67 ESR 0.8914
68 IXM 0.8913
69 D87 0.8912
70 X0T 0.8911
71 1ZC 0.8911
72 6VW 0.8909
73 F40 0.8908
74 DY5 0.8906
75 AGI 0.8904
76 39Z 0.8904
77 BHS 0.8903
78 2QU 0.8902
79 NKI 0.8902
80 6DQ 0.8898
81 PJK 0.8897
82 WG8 0.8897
83 5XM 0.8896
84 LUM 0.8892
85 1V1 0.8892
86 3WL 0.8888
87 7L4 0.8887
88 OAL 0.8886
89 1V3 0.8886
90 64E 0.8879
91 DFL 0.8877
92 KU1 0.8877
93 EMO 0.8874
94 NOM 0.8870
95 1WO 0.8868
96 64F 0.8868
97 BRY 0.8866
98 NAR 0.8865
99 1EL 0.8863
100 AZN 0.8863
101 NYJ 0.8862
102 CG 0.8862
103 GNG 0.8861
104 Q9T 0.8860
105 F5C 0.8860
106 E6Q 0.8860
107 20D 0.8860
108 ALR 0.8860
109 OPA 0.8859
110 YE7 0.8858
111 ESZ 0.8858
112 1YL 0.8856
113 1V4 0.8855
114 3F4 0.8853
115 9KZ 0.8853
116 MUX 0.8852
117 18E 0.8851
118 4HG 0.8847
119 JF8 0.8846
120 QUE 0.8842
121 UAY 0.8842
122 OTA 0.8839
123 WLH 0.8838
124 VUP 0.8838
125 5NN 0.8837
126 P4L 0.8836
127 17M 0.8835
128 GEN 0.8833
129 801 0.8833
130 ESL 0.8830
131 DX7 0.8827
132 A73 0.8827
133 HRD 0.8825
134 P83 0.8823
135 Z21 0.8821
136 AXX 0.8819
137 AOM 0.8818
138 HNT 0.8818
139 RGK 0.8818
140 B61 0.8816
141 SZ5 0.8816
142 7PJ 0.8814
143 ZHA 0.8812
144 5VU 0.8811
145 0FR 0.8810
146 0OK 0.8808
147 25F 0.8804
148 Q5M 0.8796
149 CR4 0.8795
150 7PS 0.8793
151 C0V 0.8793
152 M3W 0.8791
153 JRO 0.8791
154 XTS 0.8791
155 D9Z 0.8789
156 VT3 0.8787
157 6ZE 0.8786
158 SJK 0.8786
159 1V8 0.8785
160 DT7 0.8783
161 DNA 0.8783
162 3GX 0.8779
163 KLV 0.8777
164 MPU 0.8776
165 PRL 0.8776
166 O9Z 0.8775
167 O9T 0.8775
168 120 0.8775
169 4L2 0.8774
170 AV6 0.8769
171 CDJ 0.8766
172 X8E 0.8766
173 26C 0.8764
174 PH2 0.8762
175 EAE 0.8761
176 HBO 0.8761
177 LVE 0.8759
178 BMZ 0.8759
179 ESM 0.8759
180 4AB 0.8757
181 3D8 0.8750
182 AH9 0.8750
183 M77 0.8750
184 E9L 0.8749
185 IQZ 0.8748
186 NW1 0.8747
187 HFT 0.8746
188 GNV 0.8744
189 PMM 0.8744
190 V1T 0.8742
191 HHS 0.8740
192 OCZ 0.8737
193 II4 0.8736
194 2K8 0.8735
195 TXQ 0.8731
196 52F 0.8729
197 GJW 0.8728
198 JY4 0.8727
199 SQM 0.8727
200 4B0 0.8727
201 E1K 0.8724
202 BPU 0.8717
203 W8L 0.8717
204 FSU 0.8716
205 H2W 0.8715
206 C4E 0.8715
207 0LA 0.8715
208 BGU 0.8714
209 B0K 0.8710
210 2AN 0.8709
211 COL 0.8707
212 9Y8 0.8705
213 K7H 0.8704
214 GZV 0.8703
215 CWE 0.8703
216 V13 0.8702
217 DHT 0.8702
218 AH6 0.8701
219 5AD 0.8700
220 R18 0.8697
221 3WJ 0.8696
222 X8I 0.8694
223 19E 0.8694
224 ELH 0.8693
225 1FL 0.8690
226 K68 0.8688
227 3UG 0.8682
228 3TV 0.8679
229 124 0.8677
230 TES 0.8677
231 S60 0.8676
232 YE6 0.8673
233 NQ8 0.8672
234 DXK 0.8672
235 AH3 0.8672
236 AOX 0.8671
237 CUE 0.8670
238 5TY 0.8670
239 RSV 0.8670
240 1XS 0.8670
241 YZ9 0.8670
242 ADN 0.8669
243 ASD 0.8668
244 TXW 0.8667
245 3WK 0.8666
246 5GV 0.8665
247 OLU 0.8663
248 K44 0.8661
249 6X9 0.8661
250 DRG 0.8660
251 HA6 0.8659
252 CZ0 0.8657
253 8MO 0.8656
254 4AU 0.8655
255 N0Z 0.8652
256 OQC 0.8650
257 3D3 0.8649
258 DPT 0.8648
259 FLF 0.8646
260 AC2 0.8646
261 0SY 0.8646
262 LI7 0.8646
263 M9K 0.8645
264 OAQ 0.8641
265 CX4 0.8640
266 L3L 0.8638
267 EES 0.8638
268 2QV 0.8636
269 RDT 0.8629
270 BIH 0.8625
271 5SJ 0.8623
272 TQ1 0.8623
273 KMP 0.8621
274 JTA 0.8621
275 802 0.8620
276 AUG 0.8620
277 KLK 0.8614
278 34L 0.8610
279 ZRL 0.8606
280 UQ1 0.8602
281 NKH 0.8601
282 6E8 0.8600
283 B56 0.8600
284 A63 0.8600
285 FSE 0.8599
286 27F 0.8598
287 JCZ 0.8595
288 PIQ 0.8594
289 X2M 0.8589
290 XYA 0.8587
291 A8D 0.8586
292 08C 0.8584
293 MD6 0.8583
294 6FB 0.8578
295 HWB 0.8577
296 WS6 0.8573
297 ZRK 0.8573
298 91F 0.8571
299 TCR 0.8568
300 KWV 0.8567
301 J1K 0.8567
302 78P 0.8566
303 NU3 0.8564
304 0UL 0.8563
305 5SD 0.8560
306 HHR 0.8558
307 ZYV 0.8556
308 537 0.8554
309 OA4 0.8553
310 5M2 0.8551
311 K25 0.8544
312 IDZ 0.8543
313 1CE 0.8528
314 122 0.8523
315 ANB 0.8522
316 5OR 0.8520
317 FXE 0.8510
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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