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Receptor
PDB id Resolution Class Description Source Keywords
5N1X 1.72 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYR PYRIMIDINE LIGAND HOMO SAPIENS KINASE TRANSFERASE
Ref.: DISCOVERY OF PYRAZOLO[1,5-A]PYRIMIDINE B-CELL LYMPH (BCL6) BINDERS AND OPTIMIZATION TO HIGH AFFINITY MA INHIBITORS. J. MED. CHEM. V. 60 4386 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8HH B:201;
B:202;
D:201;
C:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 689 uM
239.276 C13 H13 N5 CCNc1...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N1X 1.72 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYR PYRIMIDINE LIGAND HOMO SAPIENS KINASE TRANSFERASE
Ref.: DISCOVERY OF PYRAZOLO[1,5-A]PYRIMIDINE B-CELL LYMPH (BCL6) BINDERS AND OPTIMIZATION TO HIGH AFFINITY MA INHIBITORS. J. MED. CHEM. V. 60 4386 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5N1X Kd = 689 uM 8HH C13 H13 N5 CCNc1cc(nc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5N1X Kd = 689 uM 8HH C13 H13 N5 CCNc1cc(nc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5N1X Kd = 689 uM 8HH C13 H13 N5 CCNc1cc(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8HH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8HH 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N1X; Ligand: 8HH; Similar sites found with APoc: 68
This union binding pocket(no: 1) in the query (biounit: 5n1x.bio3) has 4 residues
No: Leader PDB Ligand Sequence Similarity
1 3GZ9 D32 None
2 3G5K BB2 None
3 1NRL SRL None
4 1VR0 3SL None
5 4A7W GTP None
6 5X80 SAL None
7 4WG0 CHD None
8 1WS1 BB2 None
9 1N8V BDD None
10 5UC4 83S None
11 3FEI CTM None
12 4AVB ACO None
13 5UC9 MYR None
14 3L1N PLM None
15 5BV6 35G 1.69492
16 3KPX CZH 1.69492
17 3F8K COA 2.54237
18 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 2.54237
19 1BOB ACO 2.54237
20 3KP6 SAL 3.38983
21 5N7O 69Y 4.23729
22 1UDY CS8 4.23729
23 5NM7 GLY 4.23729
24 1TW4 CHD 5.08475
25 1YP0 PEF 5.08475
26 1YMT DR9 5.08475
27 1ZDT PEF 5.08475
28 1QNF HDF 5.08475
29 1QNF FAD 5.08475
30 1EE0 CAA 5.9322
31 2DYS PGV 5.9322
32 2XCM ADP 5.9322
33 4U63 FAD 5.9322
34 3AI3 SOE 5.9322
35 5Z84 CHD 5.9322
36 5ZCO CHD 5.9322
37 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 6.77966
38 5CUQ NSC 6.77966
39 3I6I NDP 6.77966
40 2GFD RDA 7.62712
41 4DK7 0KS 7.62712
42 5ICK FEZ 7.62712
43 3OKI OKI 7.62712
44 3KFC 61X 7.62712
45 5J32 IPM 8.47458
46 3FAL LO2 8.47458
47 1A05 IPM 9.32203
48 3GF2 SAL 9.32203
49 5F1R 42O 9.32203
50 5NTP 98E 9.32203
51 3IPQ 965 9.32203
52 5IXK 6EW 9.32203
53 2XSU PIE 10.1695
54 1NU4 MLA 10.3093
55 5WX3 COA 11.0169
56 1TV5 N8E 11.0169
57 3W5N RAM 12.7119
58 1V0C ACO 14.4068
59 4RW3 TDA 16.1017
60 4RW3 PLM 16.1017
61 3NTA COA 16.1017
62 3K9W ADE 16.1017
63 3K9W 4PS 16.1017
64 3NB0 G6P 16.9492
65 3NT6 COA 16.9492
66 2ZKJ ADP 23.7288
67 2D5Z L35 24.5763
68 1OUK 084 24.7934
Pocket No.: 2; Query (leader) PDB : 5N1X; Ligand: 8HH; Similar sites found with APoc: 81
This union binding pocket(no: 2) in the query (biounit: 5n1x.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 1JHG TRP None
2 2QHD DAO None
3 4PSB GA3 None
4 1CMC SAM None
5 5LI1 ANP None
6 5LI9 ACP None
7 4DYG MES None
8 5YGE GLU None
9 5YGE ACO None
10 3A7R LAQ None
11 2ED4 FAD None
12 1JIF CU BLM None
13 2ART LPA AMP 1.69492
14 4B4D FAD 2.54237
15 3AB4 LYS 2.54237
16 2VNI A2P 3.38983
17 2VNI FAD 3.38983
18 2QE0 NAP 3.38983
19 4X8O AP5 4.23729
20 3QLM PLM 4.23729
21 5CCM SAM 4.23729
22 5CCM 4ZX 4.23729
23 4M0R 644 4.23729
24 2VBA P4T 4.23729
25 5N6N SUC 4.23729
26 4KOT CE3 5.08475
27 4H3Q ANP 5.08475
28 5MY8 RXZ 5.78512
29 6CGD GNP 5.78512
30 5KOK R9T 5.9322
31 1SBR VIB 5.9322
32 3NKS ACJ 5.9322
33 5JZJ AN2 5.9322
34 3CRZ FAD 5.9322
35 3V8S 0HD 5.9322
36 3CRZ NAP 5.9322
37 2IVD ACJ 6.77966
38 4OHU 2TK 7.62712
39 4OHU NAD 7.62712
40 5GZ9 ANP 7.62712
41 1IG3 VIB 7.62712
42 2DXU BT5 7.62712
43 4LRJ ANP 7.62712
44 3R5W F42 8.03571
45 2V1O COA 8.47458
46 5T85 44G 9.09091
47 1EWY FAD 9.18367
48 4Q9N NAI 9.32203
49 3C0G 3AM 9.32203
50 5DMZ ADP 10.1695
51 3ORK AGS 10.1695
52 6C92 EQJ 10.1695
53 6C9B EGV 10.1695
54 6C8T EQJ 10.1695
55 6C92 EGV 10.1695
56 4FG8 ATP 11.0169
57 4OE4 NAD 11.0169
58 2C31 TZD 11.0169
59 2C31 ADP 11.0169
60 3UDZ ADP 11.0169
61 1V0O INR 11.0169
62 5W5R PYR 11.0169
63 4J4H NAI 11.8644
64 4J4H 1J1 11.8644
65 1YB5 NAP 11.8644
66 4OYA 1VE 12.7119
67 2QTZ FAD 13.5593
68 2QTZ NAP 13.5593
69 3ZZH ARG 13.5593
70 2UYT LRH 13.5593
71 2UYT ADP 13.5593
72 5GXU FAD 14.4068
73 2E5A LAQ 15.2542
74 5WGR PM7 16.1017
75 3BNK FMN 17.3554
76 3S2U UD1 18.6441
77 2GU8 796 18.6441
78 4DQ2 BTX 21.1864
79 4A59 AMP 27.1186
80 1QF5 RPL 34.7458
81 1QF5 GDP 34.7458
Pocket No.: 3; Query (leader) PDB : 5N1X; Ligand: 8HH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5n1x.bio2) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5N1X; Ligand: 8HH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5n1x.bio4) has 3 residues
No: Leader PDB Ligand Sequence Similarity
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