Receptor
PDB id Resolution Class Description Source Keywords
5FH6 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FIFTH BROMODOMAIN OF HUMAN PB1 IN C WITH COMPOUND 10 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
5XM D:801;
C:801;
B:801;
A:801;
 Valid;
Valid;
Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.095;
none;
none;
none;
 submit data
283.368 C17 H21 N3 O c1ccc...
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: 5XM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5XM 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5XM; Similar ligands found: 293
No: Ligand Similarity coefficient
1 X8I 0.9436
2 GEN 0.9391
3 D64 0.9256
4 4YE 0.9239
5 IHU 0.9222
6 697 0.9184
7 E6Q 0.9175
8 5XK 0.9145
9 F36 0.9145
10 OA4 0.9106
11 AP6 0.9104
12 O53 0.9096
13 8M5 0.9091
14 97K 0.9089
15 47X 0.9089
16 3WL 0.9084
17 T5J 0.9083
18 QS4 0.9082
19 GJW 0.9077
20 G2V 0.9071
21 HUL 0.9070
22 4YF 0.9067
23 NEO 0.9066
24 1Q4 0.9065
25 041 0.9065
26 FNT 0.9062
27 120 0.9059
28 1R5 0.9058
29 23M 0.9057
30 EBB 0.9049
31 8E3 0.9049
32 68C 0.9049
33 08C 0.9043
34 GBJ 0.9032
35 1CE 0.9023
36 HMO 0.9011
37 4ZW 0.9009
38 658 0.9005
39 5EZ 0.8995
40 A63 0.8988
41 122 0.8984
42 BMZ 0.8983
43 135 0.8983
44 H0V 0.8983
45 31F 0.8978
46 8E6 0.8974
47 27F 0.8973
48 EES 0.8972
49 39R 0.8970
50 06R 0.8968
51 K97 0.8965
52 ZAR 0.8962
53 LU2 0.8959
54 29F 0.8955
55 MI2 0.8954
56 1V0 0.8953
57 121 0.8949
58 LJ2 0.8942
59 E92 0.8940
60 8EC 0.8939
61 1V8 0.8936
62 W2E 0.8931
63 LJ1 0.8930
64 FJR 0.8924
65 CG 0.8921
66 124 0.8917
67 A64 0.8915
68 91F 0.8911
69 NEU 0.8907
70 AQN 0.8900
71 196 0.8896
72 5XL 0.8896
73 SZ5 0.8887
74 E98 0.8887
75 1UT 0.8884
76 3F4 0.8883
77 RGK 0.8882
78 4B8 0.8881
79 UN9 0.8871
80 1UR 0.8869
81 9C8 0.8868
82 7EH 0.8866
83 MRE 0.8866
84 6WL 0.8860
85 WG8 0.8859
86 XAV 0.8859
87 C0V 0.8858
88 EI1 0.8856
89 4DE 0.8854
90 D59 0.8851
91 789 0.8851
92 1HP 0.8850
93 QUE 0.8846
94 IY5 0.8846
95 4CN 0.8845
96 0NJ 0.8845
97 0DF 0.8843
98 244 0.8842
99 25F 0.8841
100 738 0.8838
101 HWB 0.8836
102 2ZI 0.8835
103 F1T 0.8834
104 2QV 0.8833
105 802 0.8831
106 6BK 0.8830
107 XZ1 0.8829
108 ZTW 0.8827
109 O9Q 0.8825
110 1GV 0.8820
111 CWB 0.8818
112 BXS 0.8817
113 LZ7 0.8817
114 AX1 0.8816
115 DTQ 0.8815
116 M3F 0.8815
117 5ER 0.8814
118 E8Z 0.8814
119 WLH 0.8814
120 RSV 0.8812
121 BDE 0.8811
122 OAL 0.8810
123 NAR 0.8810
124 DX6 0.8809
125 GN5 0.8809
126 136 0.8808
127 22T 0.8807
128 5WW 0.8802
129 801 0.8802
130 TKT 0.8799
131 O9Z 0.8798
132 T98 0.8798
133 1UZ 0.8797
134 361 0.8797
135 BHM 0.8795
136 TFX 0.8795
137 H4B 0.8794
138 TH1 0.8794
139 NNF 0.8791
140 ATU 0.8788
141 J5Z 0.8787
142 KXN 0.8786
143 AJ6 0.8785
144 3JC 0.8784
145 Q5M 0.8784
146 M9K 0.8783
147 OSY 0.8783
148 1W3 0.8782
149 5ZM 0.8778
150 AGI 0.8777
151 5OR 0.8777
152 UAY 0.8776
153 M77 0.8776
154 KMP 0.8775
155 VT3 0.8774
156 IDE 0.8774
157 35K 0.8770
158 TQ3 0.8770
159 O9T 0.8768
160 55H 0.8768
161 0LA 0.8766
162 X0T 0.8762
163 M3W 0.8761
164 ALJ 0.8759
165 E9L 0.8758
166 AOB 0.8754
167 PNW 0.8754
168 DFL 0.8753
169 IW4 0.8752
170 6X1 0.8750
171 QNM 0.8750
172 H2W 0.8750
173 109 0.8750
174 SDN 0.8747
175 CDJ 0.8746
176 9Y8 0.8746
177 HFT 0.8743
178 NKI 0.8743
179 NU3 0.8742
180 W8L 0.8738
181 3K1 0.8737
182 J8D 0.8736
183 JKN 0.8735
184 2BE 0.8733
185 4AB 0.8731
186 HBI 0.8730
187 H2B 0.8730
188 40N 0.8730
189 CIU 0.8729
190 CMG 0.8725
191 57D 0.8719
192 HFS 0.8719
193 F08 0.8718
194 IXG 0.8718
195 KTV 0.8715
196 IW5 0.8715
197 M08 0.8714
198 S16 0.8710
199 MQ1 0.8710
200 PNJ 0.8705
201 DH2 0.8703
202 DQH 0.8701
203 EDZ 0.8701
204 CR4 0.8698
205 BJ4 0.8697
206 A73 0.8697
207 5ET 0.8692
208 22M 0.8690
209 LJ5 0.8687
210 20D 0.8686
211 DX2 0.8685
212 FYR 0.8685
213 CWE 0.8684
214 AUG 0.8683
215 VGV 0.8682
216 K3T 0.8681
217 2WU 0.8681
218 6QT 0.8680
219 3WK 0.8679
220 P34 0.8679
221 7EL 0.8677
222 1V1 0.8676
223 FJU 0.8675
224 PE2 0.8674
225 BIO 0.8673
226 QDR 0.8673
227 MYC 0.8673
228 AJ4 0.8672
229 907 0.8671
230 DZ3 0.8665
231 0O7 0.8664
232 B2L 0.8663
233 LVE 0.8659
234 OLU 0.8656
235 BHS 0.8655
236 1Q2 0.8654
237 7GY 0.8653
238 TQT 0.8652
239 3BE 0.8651
240 397 0.8650
241 AUE 0.8649
242 555 0.8648
243 3MI 0.8648
244 5M2 0.8646
245 9YD 0.8643
246 4ZF 0.8639
247 N5B 0.8629
248 AV7 0.8629
249 205 0.8628
250 KU1 0.8627
251 6XR 0.8625
252 DX8 0.8617
253 SAK 0.8615
254 MBT 0.8614
255 TYP 0.8613
256 JVB 0.8610
257 6B5 0.8609
258 79X 0.8609
259 DFV 0.8605
260 IZ9 0.8603
261 5NN 0.8602
262 BP5 0.8600
263 6XC 0.8598
264 245 0.8595
265 STL 0.8592
266 YZ9 0.8583
267 NPS 0.8582
268 LC1 0.8581
269 TEF 0.8575
270 4AJ 0.8570
271 Y70 0.8568
272 J2N 0.8566
273 IW1 0.8566
274 NPZ 0.8565
275 147 0.8564
276 5VU 0.8560
277 LVY 0.8560
278 TQ4 0.8559
279 EST 0.8557
280 LZ3 0.8555
281 M16 0.8554
282 H52 0.8553
283 6MD 0.8551
284 7G0 0.8548
285 H50 0.8541
286 TGW 0.8539
287 NYJ 0.8538
288 6DQ 0.8537
289 HH2 0.8534
290 9EG 0.8534
291 92O 0.8532
292 AU6 0.8526
293 OUG 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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