Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1202;
A:1201;
A:1203;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
EDO A:1205;
A:1204;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
FZB A:1206;
 Valid;
 none;
 ic50 = 3.16 uM
298.383 C17 H22 N4 O CC1=C...
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: FZB; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 FZB 1 1
2 6XC 0.623188 0.703125
3 78J 0.43617 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: FZB; Similar ligands found: 140
No: Ligand Similarity coefficient
1 TKT 0.9278
2 XZ1 0.9154
3 3TI 0.9067
4 JTF 0.9028
5 2H4 0.9024
6 6QX 0.9012
7 58N 0.9000
8 3WL 0.8981
9 DTQ 0.8974
10 QS4 0.8966
11 TQ3 0.8961
12 1V8 0.8933
13 NAR 0.8923
14 LI4 0.8917
15 1Q4 0.8909
16 6JM 0.8908
17 O9Z 0.8907
18 DFV 0.8897
19 HUL 0.8886
20 76P 0.8878
21 E9L 0.8878
22 WLH 0.8876
23 5WW 0.8875
24 M3W 0.8873
25 AGI 0.8858
26 4JV 0.8852
27 338 0.8847
28 FL8 0.8831
29 KMP 0.8827
30 20D 0.8825
31 DFL 0.8824
32 I0D 0.8823
33 SAK 0.8823
34 FSE 0.8820
35 DQH 0.8801
36 UNM 0.8797
37 6BK 0.8797
38 A63 0.8796
39 QUG 0.8791
40 4YF 0.8788
41 LU2 0.8787
42 BJ4 0.8787
43 3WK 0.8783
44 40N 0.8776
45 QEI 0.8771
46 A64 0.8767
47 1V1 0.8765
48 QUE 0.8765
49 6B5 0.8763
50 3F4 0.8758
51 NKI 0.8758
52 QDN 0.8758
53 MYU 0.8756
54 PZB 0.8754
55 RGK 0.8752
56 1UZ 0.8750
57 97K 0.8749
58 0H5 0.8749
59 27F 0.8749
60 MQ1 0.8746
61 57D 0.8744
62 08C 0.8744
63 6QT 0.8744
64 XYP XIM 0.8741
65 VT3 0.8738
66 SZ5 0.8737
67 A73 0.8734
68 SGW 0.8732
69 CWE 0.8727
70 7LU 0.8726
71 QI9 0.8725
72 W8L 0.8723
73 H2W 0.8723
74 CDJ 0.8722
75 O9Q 0.8721
76 Q5M 0.8719
77 25F 0.8714
78 LI7 0.8713
79 FTK 0.8712
80 O53 0.8710
81 3JC 0.8708
82 5P7 0.8708
83 DH2 0.8707
84 SCE 0.8706
85 LZ7 0.8704
86 EBB 0.8703
87 T34 0.8701
88 35G 0.8697
89 OJ7 0.8692
90 H0V 0.8690
91 HAN 0.8689
92 4RG 0.8687
93 QDR 0.8686
94 NU3 0.8685
95 1V4 0.8678
96 1HP 0.8675
97 D64 0.8673
98 1V0 0.8673
99 TVZ 0.8672
100 HCC 0.8667
101 5NN 0.8667
102 IRH 0.8665
103 3WN 0.8665
104 3WO 0.8665
105 6DQ 0.8663
106 91F 0.8663
107 35K 0.8662
108 X8I 0.8661
109 MYC 0.8660
110 6JO 0.8658
111 6WU 0.8654
112 AIQ 0.8652
113 658 0.8652
114 IY5 0.8644
115 0RU 0.8644
116 1UR 0.8643
117 196 0.8641
118 U14 0.8637
119 ECZ 0.8632
120 T61 0.8627
121 2ZI 0.8624
122 BHF 0.8617
123 1V3 0.8606
124 D4O 0.8605
125 DDC 0.8604
126 BRY 0.8602
127 108 0.8602
128 U4J 0.8601
129 ML1 0.8600
130 CMG 0.8582
131 DN8 0.8577
132 F91 0.8569
133 JKN 0.8566
134 D4X 0.8557
135 0MB 0.8547
136 T5J 0.8541
137 NXB 0.8535
138 74Z 0.8532
139 HWB 0.8531
140 21E 0.8513
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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