Receptor
PDB id Resolution Class Description Source Keywords
5EV9 1.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE HUMAN BRPF1 BROMODOMAIN IN COMPLEX SEED15 HOMO SAPIENS BROMODOMAIN AND PHD FINGER-CONTAINING PROTEIN 1(BRPF1) MONOLEUKEMIA ZINC-FINGER (MOZ) INHIBITOR TRANSCRIPTION DNA BPROTEIN
Ref.: TWENTY CRYSTAL STRUCTURES OF BROMODOMAIN AND PHD FI CONTAINING PROTEIN 1 (BRPF1)/LIGAND COMPLEXES REVEA CONSERVED BINDING MOTIFS AND RARE INTERACTIONS. J.MED.CHEM. V. 59 5555 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NO3 A:802;
Invalid;
none;
submit data
62.005 N O3 [N+](...
5SB A:801;
Valid;
none;
submit data
252.271 C14 H12 N4 O CC(=O...
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 1610 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 Kd = 18 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 Kd = 1.8 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 Kd = 7.1 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 Kd = 3.5 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 Kd = 9.54 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 Kd = 10.9 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 1331 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 Kd = 18 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 Kd = 1.8 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 Kd = 7.1 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 Kd = 3.5 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 Kd = 9.54 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 Kd = 10.9 uM B0H C17 H24 N4 O2 S Cc1c(oc(n1....
38 3RCW - MB3 C5 H9 N O CN1CCCC1=O
39 5N49 ic50 = 450 nM 8LW C22 H17 N3 O3 Cc1cc2c(cc....
50% Homology Family (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5I7Y Kd = 52 nM 69G C20 H21 N3 O2 C/C=C/CN1C....
2 4UIW ic50 = 0.00000001 M H1B C22 H22 F3 N3 O3 S2 CCN1C=C(c2....
3 4UIV ic50 = 0.00000001 M 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 = 0.00000001 M TVU C22 H24 N2 O6 S2 CN1C=C(c2c....
7 4UIT ic50 = 0.00000001 M N1D C22 H25 N3 O6 S2 CN1C=C(c2c....
8 5I40 ic50 = 13.7 uM 67N C8 H8 N2 O CN1C=Cc2cc....
9 5I7X Kd = 53 nM 67B C17 H17 N3 O2 CN1C=C(c2c....
10 6V1B Kd = 37 nM H1B C22 H22 F3 N3 O3 S2 CCN1C=C(c2....
11 6V0X Kd = 277 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
12 4XY8 Kd = 397 nM 43U C12 H10 Br N5 O COc1ccc(cc....
13 5IGM Kd = 41.7 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
14 4Z6H Kd = 612 nM 4L2 C16 H18 N2 O2 CC1=CC(=O)....
15 6HM0 Kd = 73 nM GBW C50 H64 N8 O9 S Cc1c(scn1)....
16 5F1H Kd = 14.1 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
17 5F1L ic50 = 21 nM 5U2 C19 H24 N2 O4 CC1=CC(=CN....
18 5F25 Kd = 9.1 uM 5TU C14 H14 N2 O2 CC1=CC(=CN....
19 4Z6I - 4L3 C27 H31 N3 O4 CC1=CC(=O)....
20 6V0S Kd = 16000 nM EAE C13 H15 N O2 S CCN1c2cc(c....
21 5EU1 Kd = 15.4 nM 5SW C20 H23 N3 O3 CN1C=C(c2c....
22 6V14 Kd = 82 nM QMG C20 H19 N3 O2 Cc1ccc(cc1....
23 5F2P Kd = 37.5 uM 5TY C10 H12 N4 O CN1C=Cc2c(....
24 5E3D Kd = 95 uM 5JL C5 H4 N4 O S2 C12=C(NC(=....
25 5C87 - 4YS C9 H7 N O c1ccc2c(c1....
26 5O4T - 9KT C10 H10 N2 O2 CN1c2ccccc....
27 5OV8 Kd = 18 uM AXN C24 H30 N4 O4 S CC(C)Cc1cc....
28 5O4S ic50 = 3.4 uM 9KW C24 H28 N4 O5 S CN1c2cc(c(....
29 5MWH Kd = 1.8 uM UWX C24 H30 N4 O5 S CC(C)Cc1cc....
30 5DY7 - 5GT C9 H7 F3 N2 O c1cc2c(cc1....
31 5T4V ic50 = 60 nM N48 C19 H17 N3 O4 S CC1=CC(=O)....
32 5DYC - 5GU C8 H7 Br N2 O c1cc2c(cc1....
33 5O55 - 9L5 C19 H23 N5 O2 CCN1c2ccc(....
34 5EQ1 Kd = 21 uM BEA C9 H8 N3 S Cc1cccc2c1....
35 5G4S ic50 = 1 uM 8VI C24 H31 N5 O3 CCN(c1cc2c....
36 5EWC - 5SJ C12 H14 N2 O3 CCOC(=O)c1....
37 5EPR Kd = 91 uM 5QY C9 H10 N2 O C[C@H]1C(=....
38 5EVA - 5S9 C11 H9 F2 N3 O Cn1c(ccn1)....
39 5ETD - 5RN C10 H9 N O CC(=O)c1c[....
40 5DYA - 5GV C11 H12 N2 O3 CC[C@@H]1C....
41 5EV9 - 5SB C14 H12 N4 O CC(=O)Nc1c....
42 5MYG Kd = 31 nM LS8 C19 H17 N3 O4 S CC1=Cc2cc(....
43 5MWZ Kd = 7.1 uM KGU C24 H36 N6 O3 CCN1c2cc(c....
44 5G4R ic50 = 7.943 nM LF1 C22 H27 N5 O3 C[C@@H]1CN....
45 5OWA Kd = 3.5 uM B0H C17 H24 N4 O2 S Cc1c(oc(n1....
46 5EM3 - 5Q0 C9 H7 N O c1cc2c(ccc....
47 5ETB Kd = 29 uM 5RO C11 H11 N O Cc1cccc2c1....
48 4UYE Kd = 9.54 nM 9F9 C22 H26 N4 O3 CN1c2cc(c(....
49 5O5F - 9LT C22 H20 F N5 O3 CCN1c2ccc(....
50 5O5A - 9LN C22 H21 N5 O3 CCN1c2ccc(....
51 5O5H - 9LK C17 H14 Cl N3 O3 Cc1c(oc(n1....
52 5C7N Kd = 0.27 uM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
53 5EPS Kd = 38 uM 5QX C9 H10 N2 O CN1c2ccccc....
54 5MWG ic50 = 1.7 uM WGX C25 H30 N4 O4 S CN1c2cc(c(....
55 5D7X Kd = 15 uM XZ8 C14 H13 N3 O2 CC1=C(C(=O....
56 6EKQ Kd = 10.9 uM B0H C17 H24 N4 O2 S Cc1c(oc(n1....
57 6V1E Kd = 121 nM 5SW C20 H23 N3 O3 CN1C=C(c2c....
58 6V17 Kd = 148 nM H1B C22 H22 F3 N3 O3 S2 CCN1C=C(c2....
59 6V0Q Kd = 4200 nM EAE C13 H15 N O2 S CCN1c2cc(c....
60 6V1H Kd = 114 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
61 6V16 Kd = 556 nM QMG C20 H19 N3 O2 Cc1ccc(cc1....
62 6V1F Kd = 418 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
63 3RCW - MB3 C5 H9 N O CN1CCCC1=O
64 5N49 ic50 = 450 nM 8LW C22 H17 N3 O3 Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5SB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5SB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5SB; Similar ligands found: 61
No: Ligand Similarity coefficient
1 3RH 0.9345
2 P9I 0.9180
3 7M5 0.9102
4 OAI 0.9066
5 2XY 0.9049
6 C8O 0.9040
7 761 0.9015
8 SER DNF 0.8972
9 7M2 0.8954
10 OTA 0.8940
11 AXX 0.8907
12 6JJ 0.8907
13 OPA 0.8872
14 K6N 0.8869
15 ET 0.8857
16 LP8 0.8857
17 COL 0.8846
18 2T6 0.8841
19 DX7 0.8841
20 LZB 0.8834
21 XZ8 0.8832
22 96R 0.8825
23 27O 0.8824
24 Q8G 0.8808
25 K2C 0.8782
26 5GL 0.8777
27 AJD 0.8776
28 AKD 0.8775
29 GNJ 0.8758
30 3QI 0.8753
31 CUE 0.8751
32 4RV 0.8750
33 Q8D 0.8743
34 MST 0.8741
35 FUJ 0.8724
36 XM5 0.8714
37 NYJ 0.8711
38 0SX 0.8707
39 EV2 0.8702
40 KOM 0.8645
41 LWS 0.8644
42 GNV 0.8641
43 LF5 0.8639
44 IQZ 0.8629
45 RVE 0.8625
46 3DE 0.8615
47 36I 0.8615
48 RB2 0.8615
49 6XC 0.8614
50 3WL 0.8594
51 L07 0.8589
52 4E2 0.8588
53 DNF SER 0.8586
54 CLI 0.8580
55 FPM 0.8566
56 1X8 0.8556
57 9H2 0.8540
58 539 0.8532
59 GNY 0.8523
60 NOM 0.8517
61 3AK 0.8516
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: 4
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 6J3O B4L 38.1356
3 5MLJ 9ST 40.1786
4 5ML0 P2L 45.4545
Pocket No.: 2; Query (leader) PDB : 4UYE; Ligand: 9F9; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 4uye.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6J3P B8O 38.1356
2 6J3O B4L 38.1356
3 6J3P B8O 38.1356
4 5TPX 7H7 38.9831
5 5MLJ 9ST 40.1786
6 5MLJ 9ST 40.1786
7 5ML0 P2L 45.4545
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