Receptor
PDB id Resolution Class Description Source Keywords
5F1H 1.82 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BRD9 BROMODAMIAN IN COMPLEX WITH BI HOMO SAPIENS BROMODOMAIN INHIBITOR TRANSCRIPTION
Ref.: STRUCTURE-BASED DESIGN OF AN IN VIVO ACTIVE SELECTI INHIBITOR. J.MED.CHEM. V. 59 4462 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5U6 A:201;
B:201;
Valid;
Valid;
none;
none;
Kd = 14.1 nM
353.415 C20 H23 N3 O3 CN1C=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F1H 1.82 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BRD9 BROMODAMIAN IN COMPLEX WITH BI HOMO SAPIENS BROMODOMAIN INHIBITOR TRANSCRIPTION
Ref.: STRUCTURE-BASED DESIGN OF AN IN VIVO ACTIVE SELECTI INHIBITOR. J.MED.CHEM. V. 59 4462 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4XY8 ic50 = 3.5 uM 43U C12 H10 Br N5 O COc1ccc(cc....
2 5IGM Kd = 41.7 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
3 4Z6H Kd = 612 nM 4L2 C16 H18 N2 O2 CC1=CC(=O)....
4 5F1H Kd = 14.1 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
5 5F1L ic50 = 21 nM 5U2 C19 H24 N2 O4 CC1=CC(=CN....
6 5F25 Kd = 9.1 uM 5TU C14 H14 N2 O2 CC1=CC(=CN....
7 4Z6I - 4L3 C27 H31 N3 O4 CC1=CC(=O)....
8 5EU1 Kd = 15.4 nM 5SW C20 H23 N3 O3 CN1C=C(c2c....
9 5F2P Kd = 37.5 uM 5TY C10 H12 N4 O CN1C=Cc2c(....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5I7Y ic50 = 0.16 uM 69G C20 H21 N3 O2 C/C=C/CN1C....
2 4UIW ic50 = 501.187 uM H1B C22 H22 F3 N3 O3 S2 CCN1C=C(c2....
3 4UIV ic50 = 158.489 uM XZB C21 H20 F3 N3 O3 S2 CN1C=C(c2c....
4 5JI8 Kd = 23.4 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
5 4UIU ic50 = 125.89 uM TVU C22 H24 N2 O6 S2 CN1C=C(c2c....
6 4UIT ic50 = 19.95 uM N1D C22 H25 N3 O6 S2 CN1C=C(c2c....
7 5I40 ic50 = 13.7 uM 67N C8 H8 N2 O CN1C=Cc2cc....
8 5I7X ic50 = 0.23 uM 67B C17 H17 N3 O2 CN1C=C(c2c....
9 4XY8 ic50 = 3.5 uM 43U C12 H10 Br N5 O COc1ccc(cc....
10 5IGM Kd = 41.7 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
11 4Z6H Kd = 612 nM 4L2 C16 H18 N2 O2 CC1=CC(=O)....
12 5F1H Kd = 14.1 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
13 5F1L ic50 = 21 nM 5U2 C19 H24 N2 O4 CC1=CC(=CN....
14 5F25 Kd = 9.1 uM 5TU C14 H14 N2 O2 CC1=CC(=CN....
15 4Z6I - 4L3 C27 H31 N3 O4 CC1=CC(=O)....
16 5EU1 Kd = 15.4 nM 5SW C20 H23 N3 O3 CN1C=C(c2c....
17 5F2P Kd = 37.5 uM 5TY C10 H12 N4 O CN1C=Cc2c(....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5I7Y ic50 = 0.16 uM 69G C20 H21 N3 O2 C/C=C/CN1C....
2 4UIW ic50 = 501.187 uM H1B C22 H22 F3 N3 O3 S2 CCN1C=C(c2....
3 4UIV ic50 = 158.489 uM XZB C21 H20 F3 N3 O3 S2 CN1C=C(c2c....
4 5JI8 Kd = 23.4 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
5 4UIU ic50 = 125.89 uM TVU C22 H24 N2 O6 S2 CN1C=C(c2c....
6 4UIT ic50 = 19.95 uM N1D C22 H25 N3 O6 S2 CN1C=C(c2c....
7 5I40 ic50 = 13.7 uM 67N C8 H8 N2 O CN1C=Cc2cc....
8 5I7X ic50 = 0.23 uM 67B C17 H17 N3 O2 CN1C=C(c2c....
9 4XY8 ic50 = 3.5 uM 43U C12 H10 Br N5 O COc1ccc(cc....
10 5IGM Kd = 41.7 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
11 4Z6H Kd = 612 nM 4L2 C16 H18 N2 O2 CC1=CC(=O)....
12 5F1H Kd = 14.1 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
13 5F1L ic50 = 21 nM 5U2 C19 H24 N2 O4 CC1=CC(=CN....
14 5F25 Kd = 9.1 uM 5TU C14 H14 N2 O2 CC1=CC(=CN....
15 4Z6I - 4L3 C27 H31 N3 O4 CC1=CC(=O)....
16 5EU1 Kd = 15.4 nM 5SW C20 H23 N3 O3 CN1C=C(c2c....
17 5F2P Kd = 37.5 uM 5TY C10 H12 N4 O CN1C=Cc2c(....
18 5DY7 - 5GT C9 H7 F3 N2 O c1cc2c(cc1....
19 5T4V ic50 = 60 nM N48 C19 H17 N3 O4 S CC1=CC(=O)....
20 5DYC - 5GU C8 H7 Br N2 O c1cc2c(cc1....
21 5G4R ic50 = 7.943 nM LF1 C22 H27 N5 O3 C[C@@H]1CN....
22 5EM3 - 5Q0 C9 H7 N O c1cc2c(ccc....
23 5ETB Kd = 29 uM 5RO C11 H11 N O Cc1cccc2c1....
24 4UYE ic50 = 79.4 nM 9F9 C22 H26 N4 O3 CN1c2cc(c(....
25 5C7N Kd = 0.27 uM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
26 5EPS Kd = 38 uM 5QX C9 H10 N2 O CN1c2ccccc....
27 5D7X Kd = 15 uM XZ8 C14 H13 N3 O2 CC1=C(C(=O....
28 3RCW - MB3 C5 H9 N O CN1CCCC1=O
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5U6; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5U6 1 1
2 5SW 0.608108 0.982143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5F1H; Ligand: 5U6; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 5f1h.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EFV NAD 0.02659 0.40817 4.87805
2 2O3Z AI7 0.02328 0.44151 5.69106
3 4IP7 FBP 0.008198 0.41655 5.69106
4 3MMH SME 0.005929 0.41648 5.69106
5 5IH9 6BF 0.04619 0.40104 6.50407
6 4XDA RIB 0.02493 0.41314 7.31707
7 4XDA ADP 0.02493 0.41314 7.31707
8 3B2Q AES 0.006185 0.43285 8.13008
9 5LJ0 6XX 0.0000009217 0.62912 26.8293
10 4YC9 4C1 0.000001133 0.59826 30.0813
11 3UVD MB3 0.000003421 0.48297 30.8943
12 5TPX 7H7 0.00000001454 0.64273 35.7724
13 5I8G 69E 0.000003965 0.56468 38.2114
14 5I89 69B 0.000003418 0.57156 39.8305
15 5FDZ 5X0 0.00000004444 0.6362 41.1765
16 5MG2 7M8 0.000001267 0.58821 47.9675
17 5IGL BMF 0.0000002075 0.57128 47.9675
Pocket No.: 2; Query (leader) PDB : 5F1H; Ligand: 5U6; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 5f1h.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NLI ADE 0.00529 0.42626 None
2 1UVC STE 0.01762 0.40832 None
3 2ZWS PLM 0.005073 0.41448 1.62602
4 4MO4 ACP 0.03156 0.40655 2.43902
5 3FW3 GLC 0.006479 0.40704 3.25203
6 3AQZ BGC BGC BGC BGC BGC BGC 0.003467 0.40933 4.71698
7 2J5V PCA 0.0212 0.41427 5.69106
8 3HVJ 705 0.01967 0.41408 10.5691
9 1VPV PLM 0.01594 0.40913 17.8862
10 1MGP PLM 0.01977 0.40317 17.8862
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