Receptor
PDB id Resolution Class Description Source Keywords
4TZ2 1.7 Å EC: 3.6.1.3 FRAGMENT-BASED SCREENING OF THE BROMODOMAIN OF ATAD2 HOMO SAPIENS ATAD2 BROMODOMAIN HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED SCREENING OF THE BROMODOMAIN OF ATAD J.MED.CHEM. V. 57 9687 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRS A:1202;
 Invalid;
 none;
 submit data
122.143 C4 H12 N O3 C(C(C...
CL A:1203;
A:1204;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
SO4 A:1201;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
39R A:1205;
 Valid;
 none;
 Kd = 350 uM
236.272 C14 H12 N4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HDN 1.9 Å EC: 3.6.1.3 CRYSTAL STRUCTURE OF HUMAN ATAD2 BROMODOMAIN IN COMPLEX WITH 8-((8-METHYL-8-AZABICYCLOOCTAN-3-YL)AMINO)-1,7-NAPHTHYRIDIN HOMO SAPIENS INHIBITOR ATAD2 BROMODOMAIN EPIGENETICS ATPASE FAMILY AACONTAINING PROTEIN 2 TRANSCRIPTION
Ref.: AIMING TO MISS A MOVING TARGET: BROMO AND EXTRA TER DOMAIN (BET) SELECTIVITY IN CONSTRAINED ATAD2 INHIB J. MED. CHEM. V. 61 8321 2018
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5A5R ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
2 5A82 ic50 = 2.51 uM YEJ C20 H28 N4 O4 S CC1=Cc2ccn....
3 5A5Q Kd = 21 uM 6XC C14 H18 N4 O CC1=Cc2ccn....
4 6S55 - KW5 C17 H21 Br N4 O5 S C[C@H]1CCC....
5 5A81 Kd = 2.9 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
6 5A5P ic50 = 0.1 mM JTF C14 H19 N3 O CC1=Cc2ccc....
7 4TU4 Kd = 175 uM 37N C18 H16 N2 O5 S Cc1c(c(on1....
8 4TZ8 Kd = 500 uM 39U C9 H13 N3 O S CC1(Cc2c(s....
9 5A5O - J5I C10 H9 N O CC1=Cc2ccc....
10 6HDN ic50 = 3.16 uM FZB C17 H22 N4 O CC1=Cc2ccn....
11 6S57 - KVT C20 H28 N4 O5 S Cc1ccc(cc1....
12 5A5N - 8WS C11 H21 N3 O3 CC(=O)NCCC....
13 4TTE Kd = 202 uM 36Z C13 H14 N2 O3 Cc1c(c(on1....
14 4TYL Kd = 600 uM 39O C10 H13 N3 O Cc1cc2c(cc....
15 4TZ2 Kd = 350 uM 39R C14 H12 N4 c1ccc(cc1)....
16 5A83 ic50 = 0.158 uM YD3 C27 H34 N4 O4 S Cc1cc(cnc1....
17 5LJ0 ic50 = 0.00000001 M 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
18 6S56 - KVZ C22 H23 Cl N4 O5 S CN(C)S(=O)....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5A5R ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
2 5A82 ic50 = 2.51 uM YEJ C20 H28 N4 O4 S CC1=Cc2ccn....
3 5A5Q Kd = 21 uM 6XC C14 H18 N4 O CC1=Cc2ccn....
4 6S55 - KW5 C17 H21 Br N4 O5 S C[C@H]1CCC....
5 5A81 Kd = 2.9 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
6 5A5P ic50 = 0.1 mM JTF C14 H19 N3 O CC1=Cc2ccc....
7 4TU4 Kd = 175 uM 37N C18 H16 N2 O5 S Cc1c(c(on1....
8 4TZ8 Kd = 500 uM 39U C9 H13 N3 O S CC1(Cc2c(s....
9 5A5O - J5I C10 H9 N O CC1=Cc2ccc....
10 6HDN ic50 = 3.16 uM FZB C17 H22 N4 O CC1=Cc2ccn....
11 6S57 - KVT C20 H28 N4 O5 S Cc1ccc(cc1....
12 5A5N - 8WS C11 H21 N3 O3 CC(=O)NCCC....
13 4TTE Kd = 202 uM 36Z C13 H14 N2 O3 Cc1c(c(on1....
14 4TYL Kd = 600 uM 39O C10 H13 N3 O Cc1cc2c(cc....
15 4TZ2 Kd = 350 uM 39R C14 H12 N4 c1ccc(cc1)....
16 5A83 ic50 = 0.158 uM YD3 C27 H34 N4 O4 S Cc1cc(cnc1....
17 5LJ0 ic50 = 0.00000001 M 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
18 6S56 - KVZ C22 H23 Cl N4 O5 S CN(C)S(=O)....
19 6VEO - YD4 C26 H33 N5 O4 S Cc1cc(cnc1....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5A5R ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
2 5A82 ic50 = 2.51 uM YEJ C20 H28 N4 O4 S CC1=Cc2ccn....
3 5A5Q Kd = 21 uM 6XC C14 H18 N4 O CC1=Cc2ccn....
4 6S55 - KW5 C17 H21 Br N4 O5 S C[C@H]1CCC....
5 5A81 Kd = 2.9 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
6 5A5P ic50 = 0.1 mM JTF C14 H19 N3 O CC1=Cc2ccc....
7 4TU4 Kd = 175 uM 37N C18 H16 N2 O5 S Cc1c(c(on1....
8 4TZ8 Kd = 500 uM 39U C9 H13 N3 O S CC1(Cc2c(s....
9 5A5O - J5I C10 H9 N O CC1=Cc2ccc....
10 6HDN ic50 = 3.16 uM FZB C17 H22 N4 O CC1=Cc2ccn....
11 6S57 - KVT C20 H28 N4 O5 S Cc1ccc(cc1....
12 5A5N - 8WS C11 H21 N3 O3 CC(=O)NCCC....
13 4TTE Kd = 202 uM 36Z C13 H14 N2 O3 Cc1c(c(on1....
14 4TYL Kd = 600 uM 39O C10 H13 N3 O Cc1cc2c(cc....
15 4TZ2 Kd = 350 uM 39R C14 H12 N4 c1ccc(cc1)....
16 5A83 ic50 = 0.158 uM YD3 C27 H34 N4 O4 S Cc1cc(cnc1....
17 5LJ0 ic50 = 0.00000001 M 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
18 6S56 - KVZ C22 H23 Cl N4 O5 S CN(C)S(=O)....
19 6VEO - YD4 C26 H33 N5 O4 S Cc1cc(cnc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 39R; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 39R 1 1
2 RF2 0.5 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: 39R; Similar ligands found: 319
No: Ligand Similarity coefficient
1 D26 0.9588
2 245 0.9520
3 4B8 0.9512
4 D25 0.9512
5 LIG 0.9466
6 MKN 0.9460
7 246 0.9435
8 0MB 0.9415
9 BSU 0.9411
10 2OX 0.9398
11 S45 0.9395
12 ZTW 0.9340
13 68C 0.9308
14 4AJ 0.9305
15 SNJ 0.9301
16 801 0.9288
17 124 0.9283
18 121 0.9269
19 G2V 0.9257
20 7EH 0.9245
21 3MI 0.9231
22 WA1 0.9229
23 L02 0.9223
24 M4N 0.9205
25 122 0.9191
26 AD6 0.9191
27 HWB 0.9177
28 7G2 0.9167
29 4VC 0.9164
30 C0V 0.9160
31 SJR 0.9159
32 FYO 0.9155
33 WG8 0.9153
34 E98 0.9140
35 CR4 0.9137
36 FHV 0.9130
37 2QU 0.9128
38 JCQ 0.9127
39 6QT 0.9125
40 KWV 0.9121
41 E92 0.9121
42 4CN 0.9118
43 0UL 0.9118
44 Q92 0.9117
45 BMZ 0.9116
46 JVB 0.9112
47 PIQ 0.9112
48 AV7 0.9109
49 83D 0.9104
50 AP6 0.9100
51 0U7 0.9094
52 1R5 0.9088
53 BP5 0.9083
54 120 0.9081
55 OUA 0.9080
56 397 0.9076
57 23M 0.9071
58 47V 0.9068
59 97K 0.9067
60 C0E 0.9063
61 20N 0.9057
62 47X 0.9054
63 J84 0.9049
64 YE6 0.9048
65 5TO 0.9047
66 D64 0.9047
67 NIF 0.9046
68 II4 0.9044
69 4YE 0.9042
70 0NJ 0.9039
71 DZ3 0.9039
72 DX2 0.9034
73 K0G 0.9032
74 QUE 0.9032
75 40N 0.9031
76 EES 0.9028
77 2P3 0.9028
78 135 0.9025
79 4KN 0.9023
80 802 0.9023
81 Q8G 0.9022
82 HDI 0.9020
83 LU2 0.9020
84 6XR 0.9019
85 6C8 0.9016
86 ZUF 0.9016
87 5OR 0.9014
88 LJ5 0.9013
89 6FG 0.9011
90 3WL 0.9010
91 HPX 0.9009
92 1HP 0.9009
93 8CC 0.9004
94 Z3R 0.9001
95 3K1 0.9001
96 4AU 0.8995
97 LZ4 0.8994
98 4P9 0.8989
99 IPJ 0.8987
100 7FZ 0.8984
101 X2M 0.8981
102 OUG 0.8980
103 K4T 0.8979
104 IDZ 0.8979
105 0DF 0.8977
106 TVC 0.8977
107 5EZ 0.8976
108 1XS 0.8975
109 WDW 0.8975
110 9YD 0.8975
111 1V3 0.8973
112 RSV 0.8970
113 5XM 0.8970
114 AO 0.8969
115 A6W 0.8967
116 JXA 0.8966
117 RKY 0.8961
118 LC1 0.8958
119 205 0.8956
120 KVW 0.8953
121 5VU 0.8951
122 CT0 0.8950
123 1V4 0.8946
124 22M 0.8943
125 U55 0.8942
126 GEN 0.8940
127 T21 0.8940
128 KMP 0.8940
129 E6Q 0.8939
130 P4T 0.8939
131 HCC 0.8939
132 U14 0.8938
133 E8Z 0.8934
134 GJG 0.8933
135 HPZ 0.8930
136 90G 0.8926
137 7KE 0.8925
138 79X 0.8924
139 9EG 0.8923
140 NAR 0.8921
141 F5N 0.8911
142 MR4 0.8910
143 1V8 0.8909
144 TEF 0.8909
145 FX5 0.8908
146 REG 0.8906
147 6BK 0.8906
148 6H2 0.8905
149 NK5 0.8904
150 RDV 0.8904
151 P7V 0.8901
152 6FX 0.8898
153 KUQ 0.8897
154 6MY 0.8897
155 BXS 0.8894
156 0ON 0.8894
157 U12 0.8893
158 C1E 0.8891
159 73E 0.8890
160 NVS 0.8889
161 4UM 0.8884
162 AGI 0.8881
163 521 0.8880
164 FSE 0.8878
165 S0B 0.8878
166 B1N 0.8878
167 100 0.8877
168 Q7U 0.8877
169 KVN 0.8874
170 9JT 0.8873
171 KOT 0.8873
172 68B 0.8873
173 KS2 0.8872
174 334 0.8868
175 5ZM 0.8866
176 4UE 0.8866
177 PIT 0.8866
178 CMZ 0.8865
179 JV5 0.8864
180 8XY 0.8863
181 CIU 0.8863
182 S0J 0.8863
183 A9B 0.8862
184 338 0.8860
185 KXN 0.8857
186 ESJ 0.8857
187 YZ9 0.8857
188 4BE 0.8854
189 KWD 0.8853
190 6DQ 0.8849
191 0UA 0.8849
192 Y27 0.8849
193 FTK 0.8845
194 5TT 0.8844
195 RGK 0.8844
196 907 0.8843
197 JON 0.8841
198 1Q2 0.8840
199 OLU 0.8837
200 B1W 0.8833
201 658 0.8830
202 AJ6 0.8830
203 3XL 0.8828
204 MR5 0.8828
205 N9M 0.8827
206 C4E 0.8826
207 N5B 0.8825
208 A8D 0.8825
209 H50 0.8824
210 5C1 0.8824
211 BBP 0.8824
212 2GE 0.8817
213 123 0.8812
214 A05 0.8811
215 EEY 0.8810
216 1OT 0.8809
217 4YF 0.8808
218 JMG 0.8806
219 YE7 0.8804
220 S8P 0.8804
221 D9Q 0.8804
222 0DJ 0.8796
223 STL 0.8794
224 35K 0.8793
225 A9E 0.8793
226 S16 0.8792
227 BUN 0.8788
228 OSY 0.8786
229 HPK 0.8780
230 0QA 0.8772
231 S1C 0.8770
232 3DE 0.8769
233 BX4 0.8763
234 2L1 0.8759
235 22T 0.8759
236 GHQ 0.8754
237 1Q1 0.8750
238 HHB 0.8750
239 JTK 0.8749
240 789 0.8749
241 20P 0.8749
242 4HG 0.8748
243 F41 0.8745
244 08C 0.8743
245 L2K 0.8742
246 J2W 0.8738
247 MI2 0.8737
248 1V0 0.8735
249 DH2 0.8735
250 KLE 0.8733
251 KU1 0.8731
252 1UR 0.8726
253 20D 0.8726
254 MYU 0.8725
255 VGV 0.8723
256 E42 0.8722
257 EI1 0.8718
258 7G0 0.8718
259 0UC 0.8717
260 AJ1 0.8716
261 43G 0.8708
262 O9T 0.8706
263 041 0.8705
264 TFQ 0.8701
265 MQR 0.8699
266 IW4 0.8698
267 HUL 0.8694
268 3BE 0.8690
269 738 0.8686
270 1FE 0.8685
271 J2N 0.8685
272 2QV 0.8678
273 S0A 0.8676
274 BDE 0.8671
275 J3B 0.8670
276 AU6 0.8669
277 5WK 0.8667
278 MT6 0.8666
279 GA6 0.8666
280 0LA 0.8665
281 90M 0.8663
282 68Q 0.8661
283 PQM 0.8661
284 A63 0.8659
285 IW3 0.8657
286 8E3 0.8654
287 1UT 0.8653
288 CX5 0.8647
289 T5J 0.8644
290 0XR 0.8643
291 3F4 0.8640
292 5DE 0.8632
293 LJ2 0.8625
294 OAQ 0.8625
295 HMO 0.8618
296 NDD 0.8615
297 IW5 0.8613
298 8M5 0.8612
299 SZ5 0.8612
300 1PB 0.8606
301 AT2 0.8598
302 A26 0.8594
303 72H 0.8593
304 5WW 0.8593
305 K3T 0.8590
306 5R9 0.8585
307 2BE 0.8580
308 4TX 0.8578
309 5TU 0.8577
310 1DR 0.8574
311 2L7 0.8570
312 EAA 0.8569
313 AX1 0.8568
314 TPM 0.8560
315 FNT 0.8551
316 O9Z 0.8543
317 5SJ 0.8541
318 7LU 0.8539
319 NNF 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HDN; Ligand: FZB; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 6hdn.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4XUB 43D 27.3504
2 6HAZ FX5 27.6423
3 6HAZ FX5 27.6423
4 6DF7 G9V 30.7692
5 6DF7 G9V 30.7692
6 6J3O B4L 30.7692
7 6J3P B8O 39.2308
8 6J3P B8O 39.2308
9 5MG2 7M8 40
10 5IGL BMF 46.9231
11 5MLJ 9ST 50
APoc FAQ
Feedback