Receptor
PDB id Resolution Class Description Source Keywords
5HRX 1.73 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FIFTH BROMODOMAIN OF HUMAN PB1 IN C WITH 1-BUTYLISOCHROMENO[3,4-C]PYRAZOL-5(2H)-ONE) COMPOUND HOMO SAPIENS PBRM1 BRG1-ASSOCIATED FACTOR 180 TRANSCRIPTION CHROMATIN REMODELING
Ref.: DISCOVERY AND OPTIMIZATION OF A SELECTIVE LIGAND FO SWITCH/SUCROSE NONFERMENTING-RELATED BROMODOMAINS O POLYBROMO PROTEIN-1 BY THE USE OF VIRTUAL SCREENING HYDRATION ANALYSIS. J.MED.CHEM. V. 59 8787 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
64F B:801;
A:803;
 Valid;
Valid;
 none;
none;
 submit data
242.273 C14 H14 N2 O2 CCCCc...
EDO A:801;
A:802;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
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: 64F; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 64F 1 1
2 64E 0.8 0.959184
3 64C 0.684211 0.918367
4 6BL 0.5 0.816327
Similar Ligands (3D)
Ligand no: 1; Ligand: 64F; Similar ligands found: 189
No: Ligand Similarity coefficient
1 P83 0.9348
2 Q5M 0.9317
3 D80 0.9238
4 34L 0.9233
5 5WT 0.9185
6 E7R 0.9153
7 YEX 0.9149
8 O82 0.9147
9 AC2 0.9127
10 X0T 0.9112
11 EY2 0.9104
12 774 0.9102
13 C09 0.9090
14 B2E 0.9075
15 ONZ 0.9073
16 IBM 0.9036
17 MN QAY 0.9031
18 4B0 0.9029
19 X8E 0.8997
20 B0K 0.8993
21 GI1 0.8990
22 KMP 0.8989
23 5WS 0.8987
24 EYM 0.8985
25 P34 0.8982
26 372 0.8980
27 T28 0.8971
28 BHF 0.8962
29 EYA 0.8961
30 QUB 0.8960
31 XG1 0.8958
32 M9K 0.8954
33 RZH 0.8951
34 JAK 0.8947
35 78P 0.8947
36 28N 0.8935
37 FSU 0.8928
38 R6T 0.8921
39 7I2 0.8920
40 1QP 0.8918
41 R4E 0.8909
42 ELH 0.8908
43 8G6 0.8907
44 55D 0.8903
45 26K 0.8901
46 C9E 0.8898
47 AH9 0.8894
48 2T4 0.8894
49 ML1 0.8877
50 M1D 0.8876
51 5XL 0.8868
52 MUX 0.8864
53 X8D 0.8864
54 JTF 0.8862
55 TQ1 0.8861
56 L07 0.8861
57 LQG 0.8857
58 UQ1 0.8857
59 JWS 0.8855
60 ALR 0.8849
61 H4B 0.8849
62 D87 0.8841
63 APQ 0.8838
64 28S 0.8836
65 OAQ 0.8834
66 B21 0.8827
67 YE7 0.8825
68 SU9 0.8825
69 XEZ 0.8822
70 HWH 0.8814
71 ML2 0.8807
72 NU3 0.8802
73 7ZC 0.8802
74 M9N 0.8796
75 0Q2 0.8791
76 8Y7 0.8785
77 SRO 0.8781
78 AH3 0.8778
79 QUE 0.8775
80 CX4 0.8774
81 H2B 0.8771
82 CG8 0.8765
83 JWW 0.8763
84 22T 0.8761
85 96U 0.8759
86 ZEA 0.8756
87 MFZ 0.8755
88 3WL 0.8752
89 KCH 0.8751
90 8RK 0.8749
91 0XT 0.8747
92 UN9 0.8745
93 4A1 0.8743
94 O9Z 0.8740
95 PBG 0.8740
96 JTA 0.8738
97 NAR 0.8735
98 XM5 0.8735
99 GNV 0.8733
100 BDI 0.8731
101 JYW 0.8728
102 2JK 0.8728
103 C9M 0.8727
104 0H5 0.8725
105 ZYV 0.8724
106 JHY 0.8724
107 4UB 0.8715
108 30G 0.8714
109 1AV 0.8713
110 3WJ 0.8706
111 2AN 0.8706
112 HBO 0.8705
113 ZME 0.8702
114 5WU 0.8700
115 BL7 0.8693
116 DBF 0.8692
117 19E 0.8690
118 F5C 0.8689
119 BB4 0.8684
120 PZB 0.8682
121 AGI 0.8682
122 CIY 0.8680
123 HDU 0.8680
124 PE2 0.8680
125 LDR 0.8680
126 GA2 0.8676
127 67Y 0.8673
128 CPW 0.8667
129 HBI 0.8665
130 TCW 0.8665
131 BJ4 0.8665
132 B61 0.8665
133 9AP 0.8662
134 74Z 0.8661
135 JY2 0.8660
136 MRI 0.8655
137 HFT 0.8651
138 7FF 0.8642
139 Z25 0.8642
140 DK1 0.8641
141 HVE 0.8639
142 UI2 0.8639
143 4HG 0.8638
144 1Q4 0.8634
145 9XZ 0.8633
146 JP2 0.8633
147 CGW 0.8630
148 4VS 0.8628
149 CC6 0.8626
150 A0O 0.8624
151 F2W 0.8622
152 M01 0.8619
153 PVQ 0.8619
154 CWE 0.8619
155 VT3 0.8618
156 RHN 0.8616
157 KY3 0.8615
158 CZ0 0.8614
159 27M 0.8613
160 DX2 0.8608
161 M02 0.8607
162 57D 0.8604
163 DY5 0.8604
164 YM6 0.8604
165 K74 0.8603
166 FLV 0.8597
167 K68 0.8596
168 697 0.8591
169 NEU 0.8591
170 M3W 0.8590
171 4AB 0.8589
172 362 0.8587
173 BHS 0.8584
174 UFO 0.8581
175 PVK 0.8571
176 SGW 0.8570
177 C2Y 0.8570
178 M3F 0.8569
179 JYT 0.8567
180 2LY 0.8560
181 2UD 0.8555
182 226 0.8555
183 NPG 0.8553
184 FER 0.8549
185 EVO 0.8527
186 PMM 0.8526
187 3GX 0.8525
188 GJK 0.8522
189 1X8 0.8518
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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