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Receptor
PDB id Resolution Class Description Source Keywords
5H7H 1.95 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH F13 HOMO SAPIENS TRANSCRIPTION REPRESSOR COMPLEX INHIBITOR TRANSCRIPTION-ICOMPLEX
Ref.: DISCOVERY OF HIGH-AFFINITY BCL6-BINDING PEPTIDE AND STRUCTURE-ACTIVITY RELATIONSHIP. BIOCHEM. BIOPHYS. RES. V. 482 310 2017 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE TRP ARG VAL PRO C:900;
B:800;
Valid;
Valid;
none;
none;
ic50 = 170 uM n/a n/a n/a n/a
EDO A:1000;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5X4Q 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH COM HOMO SAPIENS TRANSCRIPTION REPRESSOR TRANSCRIPTION-INHIBITOR COMPLEX
Ref.: DISCOVERY OF A B-CELL LYMPHOMA 6 PROTEIN-PROTEIN IN INHIBITOR BY A BIOPHYSICS-DRIVEN FRAGMENT-BASED APP J. MED. CHEM. V. 60 4358 2017
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5X9O Kd = 5 uM 80R C13 H9 Cl N4 O3 c1cc2c(cc1....
2 5X4P Kd = 9.3 uM 7ZO C12 H9 Cl N4 O c1cc2c(cc1....
3 5X4O Kd = 88 uM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
4 5H7H ic50 = 170 uM ACE TRP ARG VAL PRO n/a n/a
5 5X4N Kd = 68 uM 7ZL C10 H9 Cl N4 c1ccc(cc1)....
6 5X4M Kd = 1200 uM 7ZF C9 H9 N5 c1ccc(cc1)....
7 5X4Q Kd = 0.078 uM 7Z6 C18 H15 Cl N6 O c1cc(cnc1)....
8 5X9P ic50 = 0.13 uM 80L C16 H14 Cl N5 O5 c1cc2c(cc1....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5MW6 ic50 = 18648 nM RC0 C15 H13 Cl2 N5 Cc1cc(n(n1....
2 5N20 ic50 = 61 uM 8GN C24 H29 N9 O CC(=O)Nc1c....
3 3LBZ Ki = 147 uM Z89 C15 H9 Br N2 O6 S2 c1cc2c(cc1....
4 4CP3 - RBT C46 H62 N4 O11 Cc1c(c2c3c....
5 5MW2 ic50 < 3 nM U52 C24 H29 Cl N6 O3 C[C@@H]1C[....
6 6EW6 Kd = 829 uM C0H C9 H8 Cl N5 c1ccc(c(c1....
7 6EW8 - C0Q C21 H25 Cl N6 O3 CN1c2c(cc3....
8 5N21 ic50 = 0.35 uM 8HN C22 H21 N7 O3 c1cc2c(cc1....
9 5MWD ic50 = 632 nM TJ3 C17 H15 Cl N6 O Cc1cc(n(n1....
10 6EW7 ic50 = 2.9 uM C1W C17 H11 Cl2 F N4 O2 c1cc(ccc1N....
11 5N1Z ic50 = 0.0029 uM 8GQ C25 H25 N7 O4 c1c2cc(c3c....
12 5X9O Kd = 5 uM 80R C13 H9 Cl N4 O3 c1cc2c(cc1....
13 5X4P Kd = 9.3 uM 7ZO C12 H9 Cl N4 O c1cc2c(cc1....
14 5X4O Kd = 88 uM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
15 5H7H ic50 = 170 uM ACE TRP ARG VAL PRO n/a n/a
16 5X4N Kd = 68 uM 7ZL C10 H9 Cl N4 c1ccc(cc1)....
17 5X4M Kd = 1200 uM 7ZF C9 H9 N5 c1ccc(cc1)....
18 5X4Q Kd = 0.078 uM 7Z6 C18 H15 Cl N6 O c1cc(cnc1)....
19 5X9P ic50 = 0.13 uM 80L C16 H14 Cl N5 O5 c1cc2c(cc1....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5MW6 ic50 = 18648 nM RC0 C15 H13 Cl2 N5 Cc1cc(n(n1....
2 5N20 ic50 = 61 uM 8GN C24 H29 N9 O CC(=O)Nc1c....
3 3LBZ Ki = 147 uM Z89 C15 H9 Br N2 O6 S2 c1cc2c(cc1....
4 4CP3 - RBT C46 H62 N4 O11 Cc1c(c2c3c....
5 5MW2 ic50 < 3 nM U52 C24 H29 Cl N6 O3 C[C@@H]1C[....
6 6EW6 Kd = 829 uM C0H C9 H8 Cl N5 c1ccc(c(c1....
7 6EW8 - C0Q C21 H25 Cl N6 O3 CN1c2c(cc3....
8 5N21 ic50 = 0.35 uM 8HN C22 H21 N7 O3 c1cc2c(cc1....
9 5MWD ic50 = 632 nM TJ3 C17 H15 Cl N6 O Cc1cc(n(n1....
10 6EW7 ic50 = 2.9 uM C1W C17 H11 Cl2 F N4 O2 c1cc(ccc1N....
11 5N1Z ic50 = 0.0029 uM 8GQ C25 H25 N7 O4 c1c2cc(c3c....
12 5X9O Kd = 5 uM 80R C13 H9 Cl N4 O3 c1cc2c(cc1....
13 5X4P Kd = 9.3 uM 7ZO C12 H9 Cl N4 O c1cc2c(cc1....
14 5X4O Kd = 88 uM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
15 5H7H ic50 = 170 uM ACE TRP ARG VAL PRO n/a n/a
16 5X4N Kd = 68 uM 7ZL C10 H9 Cl N4 c1ccc(cc1)....
17 5X4M Kd = 1200 uM 7ZF C9 H9 N5 c1ccc(cc1)....
18 5X4Q Kd = 0.078 uM 7Z6 C18 H15 Cl N6 O c1cc(cnc1)....
19 5X9P ic50 = 0.13 uM 80L C16 H14 Cl N5 O5 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE TRP ARG VAL PRO; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5X4Q; Ligand: 7Z6; Similar sites found with APoc: 65
This union binding pocket(no: 1) in the query (biounit: 5x4q.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3E70 GDP None
2 4A7W GTP None
3 5AZC PGT None
4 1UO5 PIH None
5 4B7P 9UN None
6 1BGQ RDC None
7 5BQI 4UL None
8 5BQI GSH None
9 5CHR 4NC None
10 4O4Z N2O 1.41844
11 4UCC ZKW 1.41844
12 3N7S 3N7 1.73913
13 4ZTD ALA GLY ALA GLY ALA 2.12766
14 5NM7 GLY 2.12766
15 1ZPD CIT 2.12766
16 3KP6 SAL 2.83688
17 2CIX CEJ 2.83688
18 1RVX NAG 3.5461
19 3SQP 3J8 3.5461
20 5N6N SUC 3.5461
21 4WH9 3M8 4.25532
22 5UGW GSH 4.96454
23 1ZED PNP 4.96454
24 6A0S NDP 4.96454
25 1V0C KNC 5.67376
26 1V0C ACO 5.67376
27 2WR1 NAG 6.38298
28 5W7B MYR 6.38298
29 3W5N RAM 6.38298
30 3OKI OKI 6.38298
31 2BCG GER 6.38298
32 3RMK BML 6.38298
33 5LWY OLB 6.72269
34 1M2Z BOG 7.0922
35 5M36 9SZ 7.0922
36 4ZGM 32M 7.37705
37 3GF2 SAL 7.80142
38 5NTP 98E 7.80142
39 4WGF HX2 7.80142
40 4MRP GSH 7.80142
41 1T0S BML 7.80142
42 3X01 AMP 7.80142
43 1LSH PLD 8.51064
44 5XJ7 87O 9.21986
45 1NU4 MLA 9.27835
46 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 9.92908
47 2Y69 CHD 9.92908
48 5Z84 CHD 9.92908
49 5ZCO CHD 9.92908
50 5W97 CHD 9.92908
51 5U97 PIT 9.92908
52 2GWH PCI 10.6383
53 6CGN DA 10.6383
54 1G51 AMP 10.6383
55 5C1M OLC 11.2
56 1R6N 434 11.3475
57 5LX9 OLB 11.3475
58 4RW3 PLM 13.4752
59 5OCA 9QZ 14.8936
60 3D78 NBB 18.4874
61 1XMY ROL 19.1489
62 5N5U 7N8 19.8582
63 2V5E SCR 20.7921
64 4OGQ 7PH 32.4324
65 4OGQ 1O2 32.4324
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