-->
Receptor
PDB id Resolution Class Description Source Keywords
4YC9 1.82 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF TRIM24 PHD-BROMODOMAIN COMPLEXED WITH N (DIMETHYLAMINO)BUTOXY]-5-PROPOXYPHENOXY}-1,3-DIMETHYL-2-OXOD IHYDRO-1H-1,3-BENZODIAZOL-5-YL)-3,4-DIMETHOXYBENZENE-1-SUL(8 I) HOMO SAPIENS CENTER FOR BIOMOLECULAR STRUCTURE AND FUNCTION BROMODOMAININHIBITOR TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED DESIGN OF IACS-9571, A SELECTIVE HIGH-AFFINITY DUAL TRIM24-BRPF1 BROMODOMAIN INHIBIT J.MED.CHEM. V. 59 1440 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:1102;
A:1101;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
GOL A:1103;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
4C1 A:1104;
Valid;
none;
ic50 = 0.0076 uM
642.763 C32 H42 N4 O8 S CCCOc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YC9 1.82 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF TRIM24 PHD-BROMODOMAIN COMPLEXED WITH N (DIMETHYLAMINO)BUTOXY]-5-PROPOXYPHENOXY}-1,3-DIMETHYL-2-OXOD IHYDRO-1H-1,3-BENZODIAZOL-5-YL)-3,4-DIMETHOXYBENZENE-1-SUL(8 I) HOMO SAPIENS CENTER FOR BIOMOLECULAR STRUCTURE AND FUNCTION BROMODOMAININHIBITOR TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED DESIGN OF IACS-9571, A SELECTIVE HIGH-AFFINITY DUAL TRIM24-BRPF1 BROMODOMAIN INHIBIT J.MED.CHEM. V. 59 1440 2016
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.058 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 ic50 = 0.0076 uM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.058 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 ic50 = 0.0076 uM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.058 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 ic50 = 0.0076 uM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4C1; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 4C1 1 1
2 4BJ 0.540541 0.862069
3 4AE 0.423077 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YC9; Ligand: 4C1; Similar sites found with APoc: 117
This union binding pocket(no: 1) in the query (biounit: 4yc9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4RYV ZEA None
2 4V2O CLQ None
3 3KYQ DPV None
4 5CC2 CKA 1.63043
5 5NTP 98E 1.63043
6 4KBS PX2 1.63043
7 1MV8 NAD 2.17391
8 4WGF HX2 2.71739
9 4ITH RCM 2.71739
10 2BHW NEX 2.71739
11 1TUK PGM 2.98507
12 3WQM B29 3.26087
13 4V3I ASP LEU THR ARG PRO 3.26087
14 4U0I 0LI 3.26087
15 4COL DTP 3.26087
16 5G6U YJM 3.26087
17 4Q9M FPP 3.26087
18 1FP2 HMO 3.26087
19 1DTL BEP 3.72671
20 1NF8 BOG 3.80435
21 3GDN MXN 3.80435
22 2Z9I GLY ALA THR VAL 3.80435
23 5K53 STE 3.80435
24 5K52 OCD 3.80435
25 1A8R GTP 3.80435
26 5EEH P9P 3.80435
27 2XXP DSL 3.80435
28 3ZQE DXC 3.80435
29 2B96 ANN 4.06504
30 2Q8G AZX 4.34783
31 5LGA 6VH 4.34783
32 4EA7 JB2 4.34783
33 4EA7 COA 4.34783
34 4O4Z N2O 4.54545
35 5Y02 MXN 4.6729
36 1TV5 N8E 4.8913
37 3ZM6 2GN 4.8913
38 2GZ3 NAP 4.8913
39 2VOH CIT 5.09554
40 3O01 DXC 5.43478
41 1PGP 6PG 5.43478
42 4PZ2 NAD 5.43478
43 2YLD CMO 5.51181
44 1XX4 BAM 5.97826
45 1FP1 HCC 5.97826
46 2IXB A2G 5.97826
47 2IXB NAD 5.97826
48 1XVB BHL 6.47059
49 2BCG GER 6.52174
50 4U60 SIA GAL NGA 6.52174
51 4U60 SIA 6.52174
52 2CBZ ATP 6.52174
53 5KAX RHQ 6.62651
54 6AMI TRP 7.06522
55 3TL1 JRO 7.54717
56 5HCN DAO 7.6087
57 6CB2 OLC 7.6087
58 6BR8 PGV 9.23913
59 3WFD AXO 9.78261
60 5C9J DAO 10.101
61 5ICE 2H4 10.3261
62 4OIV XX9 10.3261
63 6GMN F4E 10.5769
64 1ZOY UQ1 10.6796
65 5LX9 OLB 11.413
66 6FS0 E4W 11.9497
67 5CSD ACD 11.9497
68 5IF4 6AK 11.9497
69 5W7B MYR 12.0567
70 1MID LAP 12.0879
71 1MT1 AG2 12.3894
72 5C1M OLC 12.8
73 5ECP MET 13.587
74 5ECP ATP 13.587
75 5ECP JAA 13.587
76 2AWN ADP 15.2174
77 4RC8 STE 16.8478
78 3KMZ EQO 17.9348
79 2Y69 CHD 18.6047
80 5Z84 CHD 18.8235
81 5ZCO CHD 18.8235
82 5ZCO PGV 18.8235
83 5Z84 PGV 18.8235
84 1JT1 MCO 20.6522
85 5MWE TCE 21.4286
86 5I8G 69E 25.5435
87 3UVD MB3 29.0323
88 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 29.1925
89 5FH7 5XL 29.8387
90 4UYG 73B 29.9363
91 5F1H 5U6 30.0813
92 5N49 8LW 30.3704
93 5W0E 9U4 31.7568
94 5N17 8FK 31.8841
95 5JWM 6ON 33.8462
96 5TPX 7H7 34.1463
97 4UYF 73B 35.0649
98 2YDW WSH 35.2941
99 5XXH E0D 35.3383
100 5LJ0 6XX 35.3846
101 4UYE 9F9 35.5932
102 3AQA BYH 35.9375
103 4BJX 73B 36.6013
104 5I7Y 69G 36.6337
105 3MB3 MB3 40
106 5A7C 5D4 40.708
107 6AY3 C3J 40.8696
108 5UEX 89D 41.2844
109 5ML0 P2L 42.7273
110 5U6V 7WY 42.7273
111 5FDZ 5X0 42.8571
112 5VOM 9GY 42.953
113 5N18 8HZ 44.0367
114 4XUB 43D 44.4444
115 4FLP JQ1 45.3782
116 5WUU 7UU 46.0432
117 5MLJ 9ST 46.4286
APoc FAQ
Feedback