Receptor
PDB id Resolution Class Description Source Keywords
5A5P 2.03 Å EC: 3.6.1.3 CRYSTAL STRUCTURE OF HUMAN ATAD2 BROMODOMAIN IN COMPLEX WITH 8-2-(DIMETHYLAMINO)ETHYLAMINO-3-METHYL-1,2- D IHYDROQUINOLIN-2-ONE HOMO SAPIENS HYDROLASE INHIBITOR ATAD2 BROMODOMAIN EPIGENETICS ATPAFAMILY AAA DOMAIN-CONTAINING PROTEIN 2
Ref.: FRAGMENT-BASED DISCOVERY OF LOW-MICROMOLAR ATAD2 BROMODOMAIN INHIBITORS. J.MED.CHEM. V. 58 5649 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JTF A:2111;
Valid;
none;
ic50 = 0.1 mM
245.32 C14 H19 N3 O CC1=C...
EDO A:2109;
A:2110;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:2112;
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
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: JTF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JTF 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: JTF; Similar ligands found: 240
No: Ligand Similarity coefficient
1 CX4 0.9476
2 6XC 0.9415
3 C09 0.9301
4 D80 0.9266
5 HAN 0.9254
6 52F 0.9249
7 Q5M 0.9220
8 XG1 0.9208
9 3WL 0.9194
10 ASE 0.9187
11 HWH 0.9173
12 R4E 0.9156
13 AXX 0.9142
14 L07 0.9120
15 D87 0.9116
16 EYA 0.9107
17 JHY 0.9093
18 8RK 0.9090
19 74Z 0.9085
20 HA6 0.9085
21 EYM 0.9082
22 QUB 0.9073
23 ML1 0.9046
24 YE7 0.9041
25 FZB 0.9028
26 1V3 0.9024
27 YZ9 0.9019
28 5EZ 0.9017
29 EY7 0.9016
30 JYE 0.9012
31 28S 0.9008
32 9XZ 0.8995
33 XJ2 0.8979
34 PMM 0.8973
35 DX2 0.8968
36 0H5 0.8965
37 4ZF 0.8960
38 BHF 0.8957
39 1V4 0.8954
40 9F8 0.8954
41 MBP 0.8948
42 5P3 0.8939
43 ZEA 0.8938
44 MN QAY 0.8937
45 M9N 0.8937
46 NPG 0.8931
47 JY2 0.8929
48 1Q4 0.8928
49 7M5 0.8923
50 34L 0.8922
51 22T 0.8921
52 M3W 0.8919
53 4K2 0.8918
54 1CE 0.8916
55 0SX 0.8915
56 6JM 0.8913
57 3IB 0.8912
58 OTA 0.8909
59 ML2 0.8903
60 DFL 0.8902
61 DTQ 0.8902
62 XZ1 0.8900
63 KMP 0.8900
64 20D 0.8899
65 APQ 0.8896
66 E9L 0.8896
67 2T4 0.8894
68 AIQ 0.8892
69 YEX 0.8892
70 WA2 0.8880
71 5NN 0.8878
72 CDJ 0.8877
73 W8L 0.8875
74 108 0.8875
75 ZIP 0.8873
76 1FE 0.8862
77 64F 0.8862
78 AGI 0.8862
79 KOM 0.8862
80 5WM 0.8861
81 SNB 0.8859
82 LQG 0.8858
83 QUE 0.8858
84 F40 0.8853
85 6JO 0.8852
86 PIQ 0.8852
87 AJD 0.8851
88 DDC 0.8849
89 1HP 0.8848
90 7M2 0.8847
91 VT3 0.8840
92 78P 0.8837
93 OPA 0.8836
94 BJ4 0.8835
95 T34 0.8835
96 CWE 0.8832
97 Q0K 0.8830
98 A73 0.8830
99 3WK 0.8823
100 SZ5 0.8812
101 25F 0.8812
102 58N 0.8811
103 ET0 0.8810
104 TWB 0.8810
105 3F4 0.8810
106 SGW 0.8807
107 3GX 0.8804
108 WLH 0.8802
109 YM6 0.8802
110 H2W 0.8798
111 57D 0.8795
112 1V1 0.8794
113 8EQ 0.8792
114 0DF 0.8790
115 CMG 0.8788
116 NAR 0.8788
117 5PK 0.8787
118 RGK 0.8785
119 NIF 0.8784
120 B61 0.8783
121 LI7 0.8782
122 UI2 0.8781
123 7VF 0.8776
124 761 0.8776
125 P83 0.8774
126 JXT 0.8771
127 5V7 0.8771
128 LU2 0.8771
129 EYY 0.8770
130 EY2 0.8770
131 5WS 0.8756
132 2H4 0.8755
133 TRP 0.8754
134 B2E 0.8752
135 6QT 0.8751
136 3TI 0.8750
137 3JC 0.8746
138 SCE 0.8744
139 KM2 0.8744
140 WUL 0.8741
141 HBI 0.8740
142 VKE 0.8740
143 AC2 0.8738
144 5WT 0.8734
145 36I 0.8734
146 X8E 0.8730
147 6GP 0.8729
148 32V 0.8729
149 B23 0.8728
150 COL 0.8727
151 DFV 0.8727
152 5WW 0.8727
153 B4L 0.8726
154 2QU 0.8721
155 27K 0.8719
156 7L4 0.8718
157 QS4 0.8716
158 PZB 0.8715
159 FT6 0.8715
160 BRY 0.8709
161 6DQ 0.8709
162 4NR 0.8707
163 FL8 0.8705
164 3WJ 0.8704
165 4UB 0.8704
166 7LU 0.8702
167 H35 0.8700
168 H0V 0.8699
169 5ER 0.8698
170 HH6 0.8697
171 ZEZ 0.8696
172 G6P 0.8694
173 IOP 0.8692
174 3WN 0.8691
175 3WO 0.8691
176 NPL 0.8689
177 DL6 0.8688
178 SAK 0.8686
179 AMR 0.8677
180 DTR 0.8676
181 5WN 0.8675
182 EMU 0.8674
183 IK1 0.8674
184 NIY 0.8671
185 PE2 0.8670
186 NWD 0.8670
187 3SU 0.8668
188 TQ1 0.8667
189 DXK 0.8666
190 DH2 0.8665
191 RDL 0.8658
192 IQW 0.8655
193 A0O 0.8655
194 NU3 0.8654
195 RKY 0.8653
196 43O 0.8651
197 2GQ 0.8648
198 UN9 0.8646
199 EV3 0.8645
200 WG8 0.8644
201 96Z 0.8638
202 O9T 0.8638
203 NFZ 0.8636
204 P4L 0.8636
205 FSE 0.8634
206 BB4 0.8633
207 FHI 0.8625
208 UN4 0.8624
209 BL7 0.8622
210 08C 0.8620
211 NW1 0.8615
212 8M5 0.8613
213 O82 0.8613
214 LLG 0.8612
215 XEZ 0.8610
216 FC2 0.8606
217 PNX 0.8604
218 DLZ 0.8601
219 JBB 0.8591
220 M9K 0.8589
221 PJK 0.8589
222 BIT 0.8587
223 9BF 0.8586
224 II4 0.8581
225 HMZ 0.8580
226 SNJ 0.8578
227 338 0.8577
228 8YH 0.8571
229 2QV 0.8570
230 57U 0.8570
231 CC6 0.8560
232 3RH 0.8554
233 JAA 0.8554
234 U4J 0.8553
235 1AV 0.8547
236 DX6 0.8544
237 91F 0.8540
238 U14 0.8529
239 0NH 0.8527
240 BG6 0.8523
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
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