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 1256 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 1068 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 922 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: 31
This union binding pocket(no: 1) in the query (biounit: 5n1x.bio3) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5BYZ 4WE 0.00003851 0.6059 None
2 1NRL SRL 0.00002105 0.60546 None
3 1VR0 3SL 0.00001473 0.56689 None
4 5X80 SAL 0.00004692 0.51099 None
5 2FV5 541 0.0001121 0.49118 None
6 3FEI CTM 0.002823 0.45896 None
7 3L1N PLM 0.001593 0.43307 None
8 5BV6 35G 0.00259 0.44108 1.69492
9 3F8K COA 0.0000004557 0.68426 2.54237
10 1BOB ACO 0.00008763 0.47883 2.54237
11 5N7O 69Y 0.00001971 0.59313 4.23729
12 1ZDT PEF 0.00004149 0.57642 5.08475
13 1YMT DR9 0.0001375 0.44814 5.08475
14 1EE0 CAA 0.0000004191 0.71583 5.9322
15 2XCM ADP 0.00006684 0.44107 5.9322
16 4U63 FAD 0.000008126 0.41542 5.9322
17 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.0005494 0.5228 6.77966
18 5CUQ NSC 0.0001204 0.48597 6.77966
19 3I6I NDP 0.007115 0.42039 6.77966
20 3KFC 61X 0.005125 0.42453 7.62712
21 3FAL LO2 0.004405 0.43977 8.47458
22 5APJ 76E 0.000002028 0.5605 9.32203
23 5F1R 42O 0.00008273 0.49279 9.32203
24 5NTW 98N 0.000004854 0.47256 9.32203
25 4ZOM 4Q3 0.0004165 0.46895 9.32203
26 4RW3 TDA 0.00000003448 0.47483 16.1017
27 4RW3 PLM 0.00000009031 0.46133 16.1017
28 3NTA COA 0.0001821 0.44877 16.1017
29 2ZKJ ADP 0.000001768 0.63092 23.7288
30 2D5Z L35 0.00001863 0.4898 24.5763
31 1OUK 084 0.01707 0.43358 24.7934
Pocket No.: 2; Query (leader) PDB : 5N1X; Ligand: 8HH; Similar sites found: 36
This union binding pocket(no: 2) in the query (biounit: 5n1x.bio2) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QHD DAO 0.004744 0.48843 None
2 4PSB GA3 0.01243 0.45987 None
3 1CMC SAM 0.004194 0.44935 None
4 5LI1 ANP 0.002845 0.42681 None
5 4DYG MES 0.0132 0.42442 None
6 3A7R LAQ 0.005852 0.41737 None
7 1JIF CU BLM 0.02996 0.40823 None
8 1HN4 MJI 0.02504 0.46961 4.23729
9 5CCM SAM 0.008327 0.44178 4.23729
10 5CCM 4ZX 0.009672 0.44178 4.23729
11 4M0R 644 0.002886 0.43812 4.23729
12 2VBA P4T 0.04138 0.43118 4.23729
13 4KOT CE3 0.01416 0.43002 5.08475
14 4H3Q ANP 0.003625 0.42717 5.08475
15 5IQD GNP 0.001142 0.47633 5.78512
16 5IQD RIO 0.001189 0.47633 5.78512
17 5MY8 RXZ 0.001612 0.44276 5.78512
18 3NKS ACJ 0.006795 0.44331 5.9322
19 5JZJ AN2 0.002263 0.42513 5.9322
20 3CRZ FAD 0.011 0.42212 5.9322
21 3CRZ NAP 0.03533 0.41722 5.9322
22 5GZ9 ANP 0.002169 0.44001 7.62712
23 4LRJ ANP 0.009194 0.40266 7.62712
24 2V1O COA 0.026 0.4039 8.47458
25 5T85 44G 0.007803 0.40127 9.09091
26 1EWY FAD 0.01592 0.41339 9.18367
27 4FG8 ATP 0.007055 0.45711 11.0169
28 3UDZ ADP 0.002946 0.42244 11.0169
29 4J4H NAI 0.001935 0.45487 11.8644
30 4J4H 1J1 0.001935 0.45487 11.8644
31 4OYA 1VE 0.02418 0.43511 12.7119
32 3ZZH ARG 0.0006692 0.41813 13.5593
33 3PE2 E1B 0.001974 0.47136 14.4068
34 5GXU FAD 0.01742 0.42859 14.4068
35 2E5A LAQ 0.004295 0.42263 15.2542
36 3S2U UD1 0.007632 0.42546 18.6441
Pocket No.: 3; Query (leader) PDB : 5N1X; Ligand: 8HH; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5N1X; Ligand: 8HH; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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