Receptor
PDB id Resolution Class Description Source Keywords
4TTE 1.8 Å EC: 3.6.1.3 CRYSTAL STRUCTURE OF ATAD2A BROMODOMAIN COMPLEXED WITH METHY 5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)BENZOATE HOMO SAPIENS ATAD2 BROMODOMAIN INHIBITOR COMPLEX GENE REGULATION
Ref.: OBSERVED BROMODOMAIN FLEXIBILITY REVEALS HISTONE PE AND SMALL MOLECULE LIGAND-COMPATIBLE FORMS OF ATAD2 BIOCHEM.J. V. 466 337 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
36Z A:1204;
Valid;
none;
Kd = 202 uM
246.262 C13 H14 N2 O3 Cc1c(...
SO4 A:1201;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
GOL A:1203;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CL A:1202;
Invalid;
none;
submit data
35.453 Cl [Cl-]
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: 36Z; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 36Z 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 36Z; Similar ligands found: 117
No: Ligand Similarity coefficient
1 XZ8 0.9450
2 AUV 0.9343
3 WVV 0.9334
4 X6P 0.9296
5 2GE 0.9206
6 B2T 0.9177
7 DIF 0.9149
8 AVA 0.9121
9 EAJ 0.9118
10 L5D 0.9092
11 NIR 0.9080
12 YE6 0.9077
13 KCH 0.9071
14 25O 0.9070
15 3C5 0.9068
16 1ER 0.9067
17 Q4G 0.9049
18 LFQ 0.9047
19 2GD 0.9044
20 SOV 0.9036
21 P9I 0.9014
22 96R 0.9004
23 IQQ 0.9000
24 DXK 0.8988
25 I46 0.8987
26 5F8 0.8976
27 5FL 0.8967
28 VM1 0.8963
29 9CE 0.8962
30 LWS 0.8961
31 MEX 0.8949
32 1SF 0.8939
33 5P3 0.8937
34 0LO 0.8937
35 89J 0.8920
36 5C1 0.8919
37 29B 0.8895
38 EWG 0.8889
39 5F5 0.8877
40 LEL 0.8874
41 60L 0.8867
42 BQ5 0.8860
43 X29 0.8842
44 ID8 0.8834
45 TIA 0.8830
46 KOM 0.8826
47 7ZL 0.8821
48 49P 0.8821
49 JSX 0.8807
50 4E5 0.8806
51 LL1 0.8804
52 AED 0.8802
53 TQU 0.8801
54 EVO 0.8799
55 43U 0.8792
56 6PB 0.8790
57 RVE 0.8779
58 FHI 0.8774
59 H7S 0.8774
60 GG5 0.8772
61 QZ8 0.8770
62 F40 0.8770
63 3GX 0.8763
64 P4L 0.8757
65 38B 0.8756
66 WOE 0.8756
67 6J9 0.8755
68 OA1 0.8749
69 7L4 0.8745
70 3RP 0.8744
71 WUB 0.8741
72 AJD 0.8738
73 1FL 0.8734
74 CUT 0.8732
75 TCC 0.8730
76 S1D 0.8728
77 SER DNF 0.8718
78 DNF SER 0.8718
79 583 0.8715
80 ELH 0.8712
81 3CA 0.8704
82 N8Q 0.8689
83 HKK 0.8688
84 TLF 0.8683
85 FCD 0.8682
86 43S 0.8680
87 5NN 0.8676
88 VBC 0.8675
89 J38 0.8672
90 5UH 0.8670
91 AKD 0.8670
92 5B2 0.8661
93 TDH 0.8658
94 K3Y 0.8656
95 1ZC 0.8656
96 TQL 0.8652
97 2GQ 0.8648
98 XEV 0.8647
99 L98 0.8634
100 Q2R 0.8632
101 6J3 0.8630
102 272 0.8628
103 ZME 0.8627
104 9UG 0.8627
105 683 0.8625
106 EV2 0.8621
107 OKM 0.8620
108 28A 0.8618
109 DDC 0.8613
110 NYJ 0.8588
111 17C 0.8587
112 BZQ 0.8585
113 61O 0.8580
114 KWB 0.8564
115 LP8 0.8548
116 SQP 0.8546
117 SLY 0.8530
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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