Receptor
PDB id Resolution Class Description Source Keywords
3BIY 1.7 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF P300 HISTONE ACETYLTRANSFERASE DOMAIN I WITH A BISUBSTRATE INHIBITOR, LYS-COA HOMO SAPIENS P300 HAT BISUBSTRATE INHIBITOR PROTEIN-INHIBITOR COMPLEX TRANSFERASE
Ref.: THE STRUCTURAL BASIS OF PROTEIN ACETYLATION BY THE TRANSCRIPTIONAL COACTIVATOR NATURE V. 451 846 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
01K A:700;
Valid;
none;
submit data
994.794 C31 H53 N10 O19 P3 S CC(=O...
BR A:1521;
A:1522;
A:1523;
A:1524;
A:1525;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
79.904 Br [Br-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6V90 2.04 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE P300 ACETYLTRANSFERASE DOMAIN WITH COMPETITIVE INHIBITOR 12 HOMO SAPIENS EPIGENETICS CHROMATIN WRITER TRANSFERASE TRANSFERASE-INHCOMPLEX
Ref.: EARLY DRUG-DISCOVERY EFFORTS TOWARDS THE IDENTIFICA EP300/CBP HISTONE ACETYLTRANSFERASE (HAT) INHIBITOR CHEMMEDCHEM V. 15 955 2020
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 6PGU ic50 = 20 uM OK7 C6 H7 N O S CC(=O)Nc1c....
2 6PF1 ic50 = 39 uM OJ7 C15 H10 Cl F3 N2 Cc1c(c2ccc....
3 6V90 ic50 = 0.0088 uM QSD C26 H24 N6 O Cn1cc(cn1)....
4 6V8N - QS1 C27 H26 N6 O C[C@H](CN[....
5 3BIY - 01K C31 H53 N10 O19 P3 S CC(=O)N[C@....
6 6V8K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 4PZR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 4PZS - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 6PGU ic50 = 20 uM OK7 C6 H7 N O S CC(=O)Nc1c....
2 6PF1 ic50 = 39 uM OJ7 C15 H10 Cl F3 N2 Cc1c(c2ccc....
3 6V90 ic50 = 0.0088 uM QSD C26 H24 N6 O Cn1cc(cn1)....
4 6V8N - QS1 C27 H26 N6 O C[C@H](CN[....
5 3BIY - 01K C31 H53 N10 O19 P3 S CC(=O)N[C@....
6 6V8K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 4PZR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 4PZS - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 6PGU ic50 = 20 uM OK7 C6 H7 N O S CC(=O)Nc1c....
2 6PF1 ic50 = 39 uM OJ7 C15 H10 Cl F3 N2 Cc1c(c2ccc....
3 6V90 ic50 = 0.0088 uM QSD C26 H24 N6 O Cn1cc(cn1)....
4 6V8N - QS1 C27 H26 N6 O C[C@H](CN[....
5 3BIY - 01K C31 H53 N10 O19 P3 S CC(=O)N[C@....
6 6V8K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 4PZR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 4PZS - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
9 5LKT - BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
10 5LKZ - COO C25 H40 N7 O17 P3 S CC=CC(=O)S....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 01K; Similar ligands found: 140
No: Ligand ECFP6 Tc MDL keys Tc
1 01K 1 1
2 SOP 0.801418 1
3 NHQ 0.796053 0.988506
4 93M 0.790123 0.966292
5 CMC 0.783217 0.977273
6 A1S 0.760274 0.977273
7 COF 0.756757 0.955556
8 2CP 0.75 0.988636
9 3CP 0.744966 0.977273
10 ACO 0.743056 0.966292
11 COS 0.741259 0.955056
12 CAO 0.741259 0.944444
13 01A 0.738562 0.934783
14 4CO 0.732026 0.966292
15 0FQ 0.732026 0.977273
16 UOQ 0.729032 0.977528
17 NHW 0.729032 0.977528
18 NHM 0.729032 0.977528
19 0ET 0.727273 0.977528
20 MC4 0.726667 0.924731
21 CIC 0.72549 0.977273
22 3HC 0.724832 0.965909
23 1VU 0.722973 0.966292
24 3KK 0.721088 0.977273
25 FYN 0.721088 0.977012
26 COT 0.720497 0.977273
27 0T1 0.72028 0.954545
28 CAA 0.72 0.965909
29 2MC 0.718121 0.934783
30 AMX 0.717241 0.965517
31 4CA 0.717105 0.966292
32 OXK 0.716216 0.955056
33 CA6 0.716216 0.90625
34 COK 0.716216 0.955056
35 HFQ 0.713376 0.955556
36 1HE 0.713333 0.955556
37 BCO 0.713333 0.955056
38 MLC 0.713333 0.955056
39 IVC 0.713333 0.965909
40 CMX 0.712329 0.954545
41 CS8 0.711538 0.966667
42 CO6 0.711409 0.977273
43 COO 0.708609 0.955056
44 COA 0.708333 0.977012
45 TGC 0.707792 0.966292
46 FAM 0.707483 0.933333
47 CAJ 0.706667 0.955056
48 ETB 0.706294 0.921348
49 DCA 0.706294 0.954545
50 30N 0.705479 0.894737
51 MCD 0.704698 0.955056
52 SCA 0.703947 0.955056
53 HAX 0.702703 0.933333
54 GRA 0.701299 0.955056
55 HXC 0.701299 0.955556
56 CA5 0.700599 0.934783
57 NMX 0.7 0.884211
58 KFV 0.699346 0.895833
59 CA8 0.699346 0.867347
60 2KQ 0.699346 0.955556
61 HGG 0.699346 0.955056
62 MCA 0.697368 0.966292
63 HDC 0.696203 0.955556
64 FCX 0.695946 0.923077
65 SCD 0.695364 0.954545
66 FAQ 0.694805 0.955056
67 YXS 0.69281 0.886598
68 YXR 0.69281 0.886598
69 CO8 0.692308 0.955556
70 SCO 0.689189 0.954545
71 IRC 0.688312 0.965909
72 COW 0.688312 0.944444
73 BYC 0.688312 0.955056
74 1GZ 0.688312 0.944444
75 MFK 0.687898 0.955556
76 UCC 0.687898 0.955556
77 ST9 0.687898 0.955556
78 MYA 0.687898 0.955556
79 DCC 0.687898 0.955556
80 5F9 0.687898 0.955556
81 93P 0.686391 0.966292
82 BCA 0.683871 0.944444
83 1CZ 0.681529 0.944444
84 2NE 0.681529 0.934066
85 MRR 0.68125 0.955556
86 MRS 0.68125 0.955556
87 YZS 0.671053 0.886598
88 KGP 0.671053 0.886598
89 KGJ 0.668831 0.894737
90 1CV 0.66875 0.955056
91 WCA 0.66875 0.934066
92 YNC 0.666667 0.944444
93 CA3 0.660714 0.977273
94 ACE SER ASP ALY THR NH2 COA 0.659218 0.955056
95 J5H 0.656442 0.955056
96 KGA 0.656051 0.885417
97 4KX 0.654321 0.923913
98 SO5 0.653846 0.877551
99 YE1 0.653846 0.94382
100 LCV 0.653846 0.877551
101 8Z2 0.652439 0.945055
102 DAK 0.646341 0.945055
103 CCQ 0.639752 0.956044
104 1HA 0.636905 0.934066
105 S0N 0.62963 0.933333
106 UCA 0.628571 0.955556
107 F8G 0.619883 0.914894
108 RMW 0.613636 0.934066
109 7L1 0.612903 0.966292
110 CO7 0.592593 0.955056
111 4BN 0.587302 0.914894
112 5TW 0.587302 0.914894
113 ASP ASP ASP ILE NH2 CMC 0.58427 0.933333
114 COD 0.578947 0.965517
115 N9V 0.571429 0.902174
116 OXT 0.568421 0.914894
117 BUA COA 0.563636 0.922222
118 6NA COA 0.556213 0.923077
119 COA FLC 0.553459 0.943182
120 HMG 0.552941 0.922222
121 BSJ 0.549738 0.945055
122 JBT 0.548223 0.895833
123 MYR COA 0.546512 0.923077
124 DAO COA 0.546512 0.923077
125 X90 COA 0.546512 0.923077
126 DCR COA 0.546512 0.923077
127 PLM COA 0.546512 0.923077
128 EO3 COA 0.546512 0.923077
129 DKA COA 0.546512 0.923077
130 MET VAL ASN ALA CMC 0.536458 0.933333
131 ACE MET LEU GLY PRO NH2 COA 0.502439 0.933333
132 PAP 0.475177 0.793103
133 5AD NJS 0.447917 0.893617
134 RFC 0.44385 0.955556
135 SFC 0.44385 0.955556
136 0WD 0.437126 0.771739
137 PPS 0.435374 0.736842
138 A3P 0.432624 0.781609
139 YLB 0.409639 0.88764
140 YLP 0.408537 0.88764
Similar Ligands (3D)
Ligand no: 1; Ligand: 01K; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6V90; Ligand: QSD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6v90.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback