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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5XL A:803;
B:801;
Valid;
Valid;
none;
none;
Kd = 137 nM
275.733 C14 H14 Cl N3 O CN(C)...
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 1443 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 1205 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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 3UVD - MB3 C5 H9 N O CN1CCCC1=O
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5XL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5XL 1 1
2 5XK 0.630769 0.854545
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: 134
This union binding pocket(no: 1) in the query (biounit: 5fh7.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 3E70 GDP None
3 4WG0 CHD None
4 5Y02 HBX None
5 1UO4 PIH None
6 1MID LAP None
7 4F4S EFO None
8 5MT9 SRO None
9 1MT1 AG2 None
10 3QKD HI0 None
11 3SFI 3SF None
12 1CMC SAM None
13 5UWA 8ND None
14 3R35 4CO None
15 4MFL MFK None
16 4V2O CLQ None
17 6F68 GSH None
18 6F68 4EU None
19 6CB2 OLC None
20 1ZEI CRS None
21 1N8V BDD None
22 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR None
23 5WIU AQD 1.6129
24 2D5X L35 1.6129
25 5NTP 98E 2.41935
26 1UCD U5P 2.41935
27 3LGS ADE 2.41935
28 5NTW 98N 2.41935
29 3LN0 52B 3.22581
30 2B56 U5P 3.22581
31 2PX6 DH9 3.22581
32 6BYM HC3 3.22581
33 2GSD NAD 3.22581
34 2GTE VA 3.22581
35 4XYB NDP 3.22581
36 2FP2 TSA 3.22581
37 3W54 RNB 4.03226
38 1VAY AZA 4.03226
39 3A51 VDY 4.03226
40 1NF8 BOG 4.83871
41 2C78 PUL 4.83871
42 5N69 2OW 4.83871
43 3EE4 MYR 4.83871
44 2QLU ADE 5.64516
45 4O4Z N2O 5.64516
46 4F7E 0SH 5.64516
47 2GWH PCI 5.64516
48 3OKI OKI 5.64516
49 4MRP GSH 5.64516
50 3WFD AXO 5.64516
51 4COL DTP 5.64516
52 2QJY SMA 5.64516
53 6BA2 7KM 5.64516
54 3G08 FEE 6.06061
55 1RZ1 NAD 6.45161
56 5F7J ADE 6.45161
57 1NP7 FAD 6.45161
58 4L6C 0BT 6.45161
59 3PVT 3HC 6.45161
60 3KP6 SAL 7.25806
61 5J6A P46 7.25806
62 4WGF HX2 7.25806
63 2ZKJ ADP 7.25806
64 1YOK P6L 7.25806
65 1R6N 434 8.06452
66 1XX4 BAM 8.06452
67 2HZL PYR 8.06452
68 2JDC CAO 8.06452
69 1H9G COA MYR 8.06452
70 4K49 HFQ 8.06452
71 3W6C NAG NAG 8.06452
72 1DNP FAD 8.06452
73 4O1Z MXM 8.06452
74 5IKR ID8 8.06452
75 3WCA FPS 8.06452
76 3NRR D16 8.06452
77 4TXJ THM 8.87097
78 5HSA FAS 8.87097
79 1NSA BEN 8.87097
80 3GZ9 D32 8.87097
81 2WR1 NAG 8.87097
82 4OUE IPT 9.67742
83 1DKF BMS 9.67742
84 4ZW3 4S9 9.67742
85 2Q8G AZX 9.67742
86 5LX9 OLB 9.67742
87 5MW4 5JU 9.67742
88 2IHU TP9 10.4839
89 5ZI9 FLC 10.4839
90 2Y69 CHD 10.8108
91 5Z84 CHD 10.9589
92 5ZCO CHD 10.9589
93 4RW3 TDA 11.2903
94 5CC2 CKA 11.2903
95 4UCC ZKW 11.2903
96 5GM1 SAH 11.2903
97 5HCN DAO 11.2903
98 4F06 PHB 11.2903
99 1JAY F42 12.0968
100 5C1M OLC 12.9032
101 3WLV AZA 12.9032
102 2BCG GER 12.9032
103 4RJK TDL 12.9032
104 1FP1 HCC 12.9032
105 4HBM 0Y7 13.3333
106 5W7B MYR 14.5161
107 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 14.5161
108 3SQP 3J8 14.5161
109 4OFG PCG 14.5161
110 3E7O 35F 14.5161
111 4ASJ N6A 14.5161
112 2XCG XCG 14.5161
113 2BJ4 OHT 17.7419
114 5K53 STE 17.7419
115 2CWH PYC 18.5484
116 5IKH 6BW 18.5484
117 1RV1 IMZ 18.8235
118 2E2R 2OH 19.3548
119 5LJ0 6XX 28.2258
120 4YC9 4C1 29.8387
121 5TPX 7H7 29.8387
122 5I8G 69E 29.8387
123 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 29.8387
124 5XXH E0D 29.8387
125 5W0E 9U4 29.8387
126 5MG2 7M8 31.4516
127 6DF7 G9V 31.4516
128 5IGL BMF 31.4516
129 6AY3 C3J 32.1739
130 5B4B LP5 32.2581
131 1TV5 N8E 36.2903
132 5FDZ 5X0 36.9748
133 5MLJ 9ST 38.3929
134 5ML0 P2L 39.0909
Pocket No.: 2; Query (leader) PDB : 5FH7; Ligand: 5XL; Similar sites found with APoc: 78
This union binding pocket(no: 2) in the query (biounit: 5fh7.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCM NAP None
2 5MT9 ARG None
3 4PNE SAH None
4 5K52 OCD None
5 5ZB0 TYD None
6 5ZB0 ADP None
7 4BNU 9KQ None
8 5UC4 83S None
9 5NM7 GLY None
10 2EW5 Y12 2.41935
11 5TKJ ALA VAL GLY ILE GLY ALA VAL PHE 3.22581
12 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 3.22581
13 4QTB 38Z 3.22581
14 3DER ALA LYS 4.03226
15 1U3D FAD 4.03226
16 2XFH CL6 4.03226
17 5WO4 B7V 4.03226
18 1UHK CZN 4.03226
19 1YKD CMP 4.83871
20 4ZSY RW2 4.83871
21 3WEC AUI 4.83871
22 3QLM PLM 4.83871
23 3ZM6 2GN 5.64516
24 4H6Q TFB 5.64516
25 3BEJ MUF 5.64516
26 4KCF AKM 5.64516
27 3RUV ANP 5.64516
28 3TLJ SAH 5.64516
29 3SP6 IL2 6.45161
30 3KDU NKS 6.45161
31 3FEI CTM 6.45161
32 5ENZ UDP 6.45161
33 2NPA MMB 6.45161
34 2I0G I0G 7.25806
35 2GFD RDA 7.25806
36 1SR7 MOF 7.25806
37 3BEO UDP 8.06452
38 6CR2 LFV 8.06452
39 2NAD NAD 8.06452
40 3AHQ FAD 8.06452
41 4RC8 STE 8.87097
42 5EEH P9P 8.87097
43 5ZM0 FAD 9.67742
44 2OMN IPH 9.67742
45 1UPA TPP 9.67742
46 2IHT TPP 9.67742
47 5ZCO TGL 10.9589
48 2DYS TGL 10.9589
49 2DYR TGL 10.9589
50 5LOF 70R 11.2903
51 6MPT C30 11.2903
52 3ABA FLI 11.2903
53 3RUG DB6 12.0968
54 3QUZ QUV 12.0968
55 1OW4 2AN 12.0968
56 3CMJ SRT 12.0968
57 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 12.9032
58 5ECP JAA 12.9032
59 5ECP ATP 12.9032
60 5ECP MET 12.9032
61 1W2Y DUN 12.9032
62 4Q9M FPP 12.9032
63 5LGA 6VH 13.7097
64 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 13.7097
65 1HK8 DGT 14.5161
66 4C0C WVH 15.3226
67 1SQ5 ADP 15.3226
68 2FVK DUC 16.9355
69 2QE4 JJ3 17.7419
70 5AAV GW5 17.7419
71 1XV5 UDP 18.5484
72 4LH7 NMN 18.5484
73 1PVN MZP 20.1613
74 3CX5 SMA 21.4953
75 1EZV SMA 21.4953
76 3CXH SMA 21.4953
77 2IBZ SMA 21.4953
78 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 24.1935
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