Receptor
PDB id Resolution Class Description Source Keywords
5G4R 1.96 Å NON-ENZYME: OTHER BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-DIMETHYL-6-2R-2- METHYLPIPERAZIN-1-YL-2-OXO-2,3-DIHYDRO-1H-1,3-BENZODIAZOL- 5 -YL-2-METHOXYBENZAMIDE HOMO SAPIENS TRANSCRIPTION
Ref.: GSK6853, A CHEMICAL PROBE FOR INHIBITION OF THE BRP BROMODOMAIN. ACS MED.CHEM.LETT. V. 7 552 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LF1 D:1739;
A:1739;
B:1739;
C:1739;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 7.943 nM
409.481 C22 H27 N5 O3 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UYE 1.65 Å NON-ENZYME: OTHER BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-DIMETHYL-2-OXO-6-( PIPERIDIN-1-YL)-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-5-YL-2- M ETHOXYBENZAMIDE HOMO SAPIENS TRANSCRIPTION INHIBITOR HISTONE EPIGENETIC READER ANTAGO
Ref.: 1,3-DIMETHYL BENZIMIDAZOLONES ARE POTENT, SELECTIVE INHIBITORS OF THE BRPF1 BROMODOMAIN. ACS MED.CHEM.LETT. V. 5 1190 2014
Members (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5E3G - 5JQ C5 H4 N4 O2 S C12=C(NC(=....
2 5T4U ic50 = 4800 nM 12Q C10 H9 N O CN1c2ccccc....
3 5EWH Kd = 170 uM 5SG C9 H7 N O c1cc2cnccc....
4 5C85 Kd = 105 uM 4YO C8 H7 Br N2 O c1cc2c(cc1....
5 5E3D Kd = 95 uM 5JL C5 H4 N4 O S2 C12=C(NC(=....
6 5C87 - 4YS C9 H7 N O c1ccc2c(c1....
7 5O4T - 9KT C10 H10 N2 O2 CN1c2ccccc....
8 5OV8 ic50 = 11 uM AXN C24 H30 N4 O4 S CC(C)Cc1cc....
9 5O4S ic50 = 3.4 uM 9KW C24 H28 N4 O5 S CN1c2cc(c(....
10 5MWH ic50 = 1.9 uM UWX C24 H30 N4 O5 S CC(C)Cc1cc....
11 5DY7 - 5GT C9 H7 F3 N2 O c1cc2c(cc1....
12 5T4V ic50 = 60 nM N48 C19 H17 N3 O4 S CC1=CC(=O)....
13 5DYC - 5GU C8 H7 Br N2 O c1cc2c(cc1....
14 5O55 - 9L5 C19 H23 N5 O2 CCN1c2ccc(....
15 5EQ1 Kd = 21 uM BEA C9 H8 N3 S Cc1cccc2c1....
16 5G4S ic50 = 1 uM 8VI C24 H31 N5 O3 CCN(c1cc2c....
17 5EWC - 5SJ C12 H14 N2 O3 CCOC(=O)c1....
18 5EPR Kd = 91 uM 5QY C9 H10 N2 O C[C@H]1C(=....
19 5EVA - 5S9 C11 H9 F2 N3 O Cn1c(ccn1)....
20 5ETD - 5RN C10 H9 N O CC(=O)c1c[....
21 5DYA - 5GV C11 H12 N2 O3 CC[C@@H]1C....
22 5EV9 - 5SB C14 H12 N4 O CC(=O)Nc1c....
23 5MYG Kd = 31 nM LS8 C19 H17 N3 O4 S CC1=Cc2cc(....
24 5MWZ ic50 = 16 uM KGU C24 H36 N6 O3 CCN1c2cc(c....
25 5G4R ic50 = 7.943 nM LF1 C22 H27 N5 O3 C[C@@H]1CN....
26 5OWA ic50 = 30.6 uM B0H C17 H24 N4 O2 S Cc1c(oc(n1....
27 5EM3 - 5Q0 C9 H7 N O c1cc2c(ccc....
28 5ETB Kd = 29 uM 5RO C11 H11 N O Cc1cccc2c1....
29 4UYE ic50 = 79.4 nM 9F9 C22 H26 N4 O3 CN1c2cc(c(....
30 5O5F - 9LT C22 H20 F N5 O3 CCN1c2ccc(....
31 5O5A - 9LN C22 H21 N5 O3 CCN1c2ccc(....
32 5O5H - 9LK C17 H14 Cl N3 O3 Cc1c(oc(n1....
33 5C7N Kd = 0.27 uM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
34 5EPS Kd = 38 uM 5QX C9 H10 N2 O CN1c2ccccc....
35 5MWG ic50 = 1.7 uM WGX C25 H30 N4 O4 S CN1c2cc(c(....
36 5D7X Kd = 15 uM XZ8 C14 H13 N3 O2 CC1=C(C(=O....
37 6EKQ ic50 = 30.6 uM B0H C17 H24 N4 O2 S Cc1c(oc(n1....
70% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5E3G - 5JQ C5 H4 N4 O2 S C12=C(NC(=....
2 5T4U ic50 = 4800 nM 12Q C10 H9 N O CN1c2ccccc....
3 5EWH Kd = 170 uM 5SG C9 H7 N O c1cc2cnccc....
4 5C85 Kd = 105 uM 4YO C8 H7 Br N2 O c1cc2c(cc1....
5 5E3D Kd = 95 uM 5JL C5 H4 N4 O S2 C12=C(NC(=....
6 5C87 - 4YS C9 H7 N O c1ccc2c(c1....
7 5O4T - 9KT C10 H10 N2 O2 CN1c2ccccc....
8 5OV8 ic50 = 11 uM AXN C24 H30 N4 O4 S CC(C)Cc1cc....
9 5O4S ic50 = 3.4 uM 9KW C24 H28 N4 O5 S CN1c2cc(c(....
10 5MWH ic50 = 1.9 uM UWX C24 H30 N4 O5 S CC(C)Cc1cc....
11 5DY7 - 5GT C9 H7 F3 N2 O c1cc2c(cc1....
12 5T4V ic50 = 60 nM N48 C19 H17 N3 O4 S CC1=CC(=O)....
13 5DYC - 5GU C8 H7 Br N2 O c1cc2c(cc1....
14 5O55 - 9L5 C19 H23 N5 O2 CCN1c2ccc(....
15 5EQ1 Kd = 21 uM BEA C9 H8 N3 S Cc1cccc2c1....
16 5G4S ic50 = 1 uM 8VI C24 H31 N5 O3 CCN(c1cc2c....
17 5EWC - 5SJ C12 H14 N2 O3 CCOC(=O)c1....
18 5EPR Kd = 91 uM 5QY C9 H10 N2 O C[C@H]1C(=....
19 5EVA - 5S9 C11 H9 F2 N3 O Cn1c(ccn1)....
20 5ETD - 5RN C10 H9 N O CC(=O)c1c[....
21 5DYA - 5GV C11 H12 N2 O3 CC[C@@H]1C....
22 5EV9 - 5SB C14 H12 N4 O CC(=O)Nc1c....
23 5MYG Kd = 31 nM LS8 C19 H17 N3 O4 S CC1=Cc2cc(....
24 5MWZ ic50 = 16 uM KGU C24 H36 N6 O3 CCN1c2cc(c....
25 5G4R ic50 = 7.943 nM LF1 C22 H27 N5 O3 C[C@@H]1CN....
26 5OWA ic50 = 30.6 uM B0H C17 H24 N4 O2 S Cc1c(oc(n1....
27 5EM3 - 5Q0 C9 H7 N O c1cc2c(ccc....
28 5ETB Kd = 29 uM 5RO C11 H11 N O Cc1cccc2c1....
29 4UYE ic50 = 79.4 nM 9F9 C22 H26 N4 O3 CN1c2cc(c(....
30 5O5F - 9LT C22 H20 F N5 O3 CCN1c2ccc(....
31 5O5A - 9LN C22 H21 N5 O3 CCN1c2ccc(....
32 5O5H - 9LK C17 H14 Cl N3 O3 Cc1c(oc(n1....
33 5C7N Kd = 0.27 uM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
34 5EPS Kd = 38 uM 5QX C9 H10 N2 O CN1c2ccccc....
35 5MWG ic50 = 1.7 uM WGX C25 H30 N4 O4 S CN1c2cc(c(....
36 5D7X Kd = 15 uM XZ8 C14 H13 N3 O2 CC1=C(C(=O....
37 6EKQ ic50 = 30.6 uM B0H C17 H24 N4 O2 S Cc1c(oc(n1....
38 3RCW - MB3 C5 H9 N O CN1CCCC1=O
39 5N49 ic50 = 60 nM 8LW C22 H17 N3 O3 Cc1cc2c(cc....
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 5MKY ic50 = 2 uM I0D C15 H17 Cl N4 O CN1CCc2c(c....
6 4UIU ic50 = 125.89 uM TVU C22 H24 N2 O6 S2 CN1C=C(c2c....
7 4UIT ic50 = 19.95 uM N1D C22 H25 N3 O6 S2 CN1C=C(c2c....
8 5I40 ic50 = 13.7 uM 67N C8 H8 N2 O CN1C=Cc2cc....
9 5I7X ic50 = 0.23 uM 67B C17 H17 N3 O2 CN1C=C(c2c....
10 4XY8 ic50 = 3.5 uM 43U C12 H10 Br N5 O COc1ccc(cc....
11 5IGM Kd = 41.7 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
12 4Z6H Kd = 612 nM 4L2 C16 H18 N2 O2 CC1=CC(=O)....
13 5F1H Kd = 14.1 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
14 5F1L ic50 = 21 nM 5U2 C19 H24 N2 O4 CC1=CC(=CN....
15 5F25 Kd = 9.1 uM 5TU C14 H14 N2 O2 CC1=CC(=CN....
16 4Z6I - 4L3 C27 H31 N3 O4 CC1=CC(=O)....
17 5EU1 Kd = 15.4 nM 5SW C20 H23 N3 O3 CN1C=C(c2c....
18 5F2P Kd = 37.5 uM 5TY C10 H12 N4 O CN1C=Cc2c(....
19 5G4S ic50 = 1 uM 8VI C24 H31 N5 O3 CCN(c1cc2c....
20 5EWC - 5SJ C12 H14 N2 O3 CCOC(=O)c1....
21 5EPR Kd = 91 uM 5QY C9 H10 N2 O C[C@H]1C(=....
22 5EVA - 5S9 C11 H9 F2 N3 O Cn1c(ccn1)....
23 5ETD - 5RN C10 H9 N O CC(=O)c1c[....
24 5DYA - 5GV C11 H12 N2 O3 CC[C@@H]1C....
25 5EV9 - 5SB C14 H12 N4 O CC(=O)Nc1c....
26 5MYG Kd = 31 nM LS8 C19 H17 N3 O4 S CC1=Cc2cc(....
27 5MWZ ic50 = 16 uM KGU C24 H36 N6 O3 CCN1c2cc(c....
28 5G4R ic50 = 7.943 nM LF1 C22 H27 N5 O3 C[C@@H]1CN....
29 5OWA ic50 = 30.6 uM B0H C17 H24 N4 O2 S Cc1c(oc(n1....
30 5EM3 - 5Q0 C9 H7 N O c1cc2c(ccc....
31 5ETB Kd = 29 uM 5RO C11 H11 N O Cc1cccc2c1....
32 4UYE ic50 = 79.4 nM 9F9 C22 H26 N4 O3 CN1c2cc(c(....
33 5O5F - 9LT C22 H20 F N5 O3 CCN1c2ccc(....
34 5O5A - 9LN C22 H21 N5 O3 CCN1c2ccc(....
35 5O5H - 9LK C17 H14 Cl N3 O3 Cc1c(oc(n1....
36 5C7N Kd = 0.27 uM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
37 5EPS Kd = 38 uM 5QX C9 H10 N2 O CN1c2ccccc....
38 5MWG ic50 = 1.7 uM WGX C25 H30 N4 O4 S CN1c2cc(c(....
39 5D7X Kd = 15 uM XZ8 C14 H13 N3 O2 CC1=C(C(=O....
40 6EKQ ic50 = 30.6 uM B0H C17 H24 N4 O2 S Cc1c(oc(n1....
41 5N49 ic50 = 60 nM 8LW C22 H17 N3 O3 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LF1; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 LF1 1 1
2 9F9 0.609195 0.9
3 8VI 0.57732 0.957747
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UYE; Ligand: 9F9; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 4uye.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4YC9 4C1 35.5932
2 5MLJ 9ST 40.1786
3 5ML0 P2L 45.4545
Pocket No.: 2; Query (leader) PDB : 4UYE; Ligand: 9F9; 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: 4uye.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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