Receptor
PDB id Resolution Class Description Source Keywords
6V8K 1.84 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE P300 ACETYLTRANSFERASE DOMAIN WITH COMPETITIVE INHIBITOR 2 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QS4 A:1702;
 Valid;
 none;
 submit data
270.369 C17 H22 N2 O Cc1c(...
COA A:1701;
 Valid;
 none;
 submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
DMS A:1703;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
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: QS4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QS4 1 1
Ligand no: 2; Ligand: COA; Similar ligands found: 243
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 30N 0.871795 0.913979
7 CAO 0.871795 0.965909
8 AMX 0.871795 0.988235
9 SCO 0.864407 0.976744
10 CMX 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 FYN 0.842975 1
16 3KK 0.842975 0.977012
17 OXK 0.836066 0.977012
18 KGP 0.836066 0.885417
19 SOP 0.836066 0.977012
20 YZS 0.836066 0.885417
21 COK 0.836066 0.977012
22 MCD 0.836066 0.954545
23 CA6 0.836066 0.885417
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
26 CO6 0.829268 0.977012
27 NMX 0.829268 0.903226
28 CAJ 0.822581 0.954545
29 2MC 0.822581 0.934066
30 SCD 0.822581 0.976744
31 2CP 0.81746 0.965909
32 3HC 0.816 0.988372
33 KGJ 0.816 0.893617
34 A1S 0.816 0.977012
35 MLC 0.816 0.977012
36 BCO 0.816 0.977012
37 IVC 0.816 0.988372
38 1HE 0.816 0.955056
39 COD 0.810345 0.988235
40 CAA 0.809524 0.988372
41 MCA 0.809524 0.965909
42 SO5 0.809524 0.876289
43 YE1 0.809524 0.965517
44 COO 0.809524 0.977012
45 LCV 0.809524 0.876289
46 YXS 0.80315 0.885417
47 MC4 0.80315 0.923913
48 YXR 0.80315 0.885417
49 SCA 0.80315 0.977012
50 KGA 0.796875 0.884211
51 HGG 0.796875 0.977012
52 BYC 0.796875 0.977012
53 3CP 0.796875 0.977012
54 COW 0.796875 0.965909
55 CA8 0.796875 0.885417
56 1GZ 0.796875 0.965909
57 KFV 0.796875 0.894737
58 IRC 0.796875 0.988372
59 COF 0.796875 0.955056
60 2KQ 0.796875 0.955056
61 4CA 0.790698 0.965909
62 FAQ 0.790698 0.977012
63 BCA 0.790698 0.965909
64 HXC 0.784615 0.955056
65 GRA 0.784615 0.977012
66 1CV 0.781955 0.977012
67 TGC 0.778626 0.965909
68 1CZ 0.772727 0.965909
69 S0N 0.772727 0.954545
70 CO8 0.772727 0.955056
71 2NE 0.772727 0.955056
72 CIC 0.772727 0.977012
73 MYA 0.766917 0.955056
74 0FQ 0.766917 0.977012
75 DCC 0.766917 0.955056
76 5F9 0.766917 0.955056
77 UCC 0.766917 0.955056
78 MFK 0.766917 0.955056
79 ST9 0.766917 0.955056
80 4CO 0.766917 0.965909
81 01A 0.761194 0.934066
82 0ET 0.761194 0.955056
83 CS8 0.755556 0.944444
84 WCA 0.755556 0.955056
85 NHW 0.75 0.955056
86 HDC 0.75 0.955056
87 NHM 0.75 0.955056
88 4KX 0.75 0.944444
89 UOQ 0.75 0.955056
90 HFQ 0.744526 0.955056
91 MRS 0.744526 0.955056
92 MRR 0.744526 0.955056
93 J5H 0.73913 0.977012
94 YNC 0.73913 0.965909
95 DAK 0.73913 0.944444
96 COA FLC 0.736 0.965116
97 8Z2 0.733813 0.944444
98 NHQ 0.723404 0.988372
99 F8G 0.715278 0.913979
100 1HA 0.713287 0.955056
101 01K 0.708333 0.977012
102 COT 0.703448 0.977012
103 CCQ 0.695652 0.934066
104 CA3 0.693878 0.977012
105 7L1 0.692308 0.965909
106 RMW 0.682119 0.955056
107 CA5 0.671053 0.934066
108 93P 0.666667 0.965909
109 UCA 0.666667 0.955056
110 CO7 0.664234 0.977012
111 N9V 0.647887 0.922222
112 93M 0.64557 0.965909
113 OXT 0.634146 0.913979
114 4BN 0.607143 0.913979
115 5TW 0.607143 0.913979
116 BUA COA 0.605634 0.943182
117 PAP 0.603604 0.811765
118 JBT 0.598837 0.894737
119 BSJ 0.592814 0.944444
120 6NA COA 0.585034 0.922222
121 HMG 0.581081 0.943182
122 MYR COA 0.573333 0.922222
123 EO3 COA 0.573333 0.922222
124 DAO COA 0.573333 0.922222
125 DCR COA 0.573333 0.922222
126 X90 COA 0.573333 0.922222
127 DKA COA 0.573333 0.922222
128 PLM COA 0.573333 0.922222
129 A3P 0.54955 0.8
130 PPS 0.547009 0.752688
131 ASP ASP ASP ILE NH2 CMC 0.536585 0.932584
132 0WD 0.521739 0.788889
133 SFC 0.490683 0.955056
134 RFC 0.490683 0.955056
135 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
136 3AM 0.482143 0.788235
137 PTJ 0.48062 0.872093
138 MET VAL ASN ALA CMC 0.480447 0.932584
139 4PS 0.477477 0.682353
140 5AD NJS 0.47619 0.913043
141 A22 0.468254 0.813953
142 A2D 0.465517 0.802326
143 PUA 0.462585 0.820225
144 PAJ 0.460938 0.883721
145 HQG 0.460317 0.813953
146 ATR 0.459016 0.8
147 AGS 0.459016 0.806818
148 3OD 0.458015 0.825581
149 ADP 0.453782 0.823529
150 9BG 0.451389 0.788889
151 A2R 0.448819 0.813953
152 8LE 0.448 0.848837
153 ACE MET LEU GLY PRO NH2 COA 0.447917 0.932584
154 UBG 0.447853 0.844444
155 BA3 0.445378 0.802326
156 OAD 0.442748 0.825581
157 NA7 0.442748 0.858824
158 ATP 0.442623 0.823529
159 HEJ 0.442623 0.823529
160 AP5 0.441667 0.802326
161 B4P 0.441667 0.802326
162 5FA 0.439024 0.823529
163 2A5 0.439024 0.847059
164 APR 0.439024 0.802326
165 AR6 0.439024 0.802326
166 AQP 0.439024 0.823529
167 AT4 0.438017 0.816092
168 AN2 0.438017 0.813953
169 48N 0.435714 0.808989
170 JNT 0.435115 0.847059
171 M33 0.434426 0.813953
172 QA7 0.434109 0.848837
173 8LQ 0.434109 0.837209
174 9X8 0.431818 0.806818
175 SRP 0.429688 0.837209
176 ANP 0.428571 0.804598
177 ADQ 0.427481 0.804598
178 YLB 0.426573 0.908046
179 YLP 0.425532 0.886364
180 5AL 0.425197 0.813953
181 7D3 0.425 0.793103
182 AD9 0.424 0.804598
183 APU 0.423611 0.786517
184 CA0 0.422764 0.804598
185 7D4 0.422764 0.793103
186 25L 0.422222 0.813953
187 ATF 0.421875 0.795455
188 F2R 0.421769 0.865169
189 NJP 0.421769 0.806818
190 A2P 0.421488 0.788235
191 8QN 0.419847 0.813953
192 PNS 0.419643 0.682353
193 ACP 0.419355 0.825581
194 KG4 0.419355 0.804598
195 8LH 0.418605 0.837209
196 J4G 0.41791 0.848837
197 NDP 0.417808 0.788889
198 ACQ 0.417323 0.825581
199 A1R 0.416667 0.882353
200 ATP A 0.416058 0.770115
201 ATP A A A 0.416058 0.770115
202 AMP 0.415254 0.8
203 A 0.415254 0.8
204 1ZZ 0.414815 0.842697
205 TXA 0.414815 0.816092
206 FYA 0.414815 0.813953
207 NB8 0.414815 0.808989
208 00A 0.413534 0.758242
209 DLL 0.413534 0.793103
210 AHX 0.413534 0.829545
211 PAX 0.412903 0.793478
212 DQV 0.411348 0.813953
213 OMR 0.409722 0.853933
214 9ZD 0.409091 0.818182
215 25A 0.409091 0.802326
216 9ZA 0.409091 0.818182
217 OOB 0.409091 0.793103
218 NPW 0.408163 0.822222
219 6YZ 0.407692 0.825581
220 WAQ 0.407407 0.860465
221 TAT 0.40625 0.816092
222 T99 0.40625 0.816092
223 4AD 0.406015 0.827586
224 AMO 0.406015 0.837209
225 A3R 0.406015 0.882353
226 B5Y 0.405797 0.786517
227 FA5 0.405797 0.816092
228 KMQ 0.405797 0.795455
229 TXP 0.405405 0.829545
230 45A 0.404959 0.781609
231 ABM 0.404959 0.781609
232 PRX 0.404762 0.825581
233 ME8 0.404412 0.842697
234 BIS 0.404412 0.818182
235 AFH 0.404255 0.78022
236 J7V 0.403846 0.778947
237 LQJ 0.402878 0.781609
238 NAI 0.402778 0.777778
239 ODP 0.402685 0.78022
240 DAL AMP 0.401515 0.793103
241 SRA 0.4 0.784091
242 ADX 0.4 0.752688
243 AU1 0.4 0.804598
Similar Ligands (3D)
Ligand no: 1; Ligand: QS4; Similar ligands found: 309
No: Ligand Similarity coefficient
1 4YE 0.9429
2 L12 0.9330
3 M77 0.9290
4 4RG 0.9266
5 EMU 0.9237
6 EEY 0.9230
7 3WL 0.9221
8 LI4 0.9221
9 4YF 0.9215
10 8M5 0.9203
11 EFT 0.9181
12 X8I 0.9166
13 F91 0.9151
14 40N 0.9138
15 H0V 0.9134
16 GW9 0.9132
17 NAR 0.9123
18 DX6 0.9116
19 D5F 0.9109
20 AGI 0.9106
21 6XC 0.9095
22 5XM 0.9082
23 6DQ 0.9080
24 LU2 0.9080
25 3JC 0.9073
26 Q5M 0.9070
27 1HP 0.9060
28 6BK 0.9044
29 6QT 0.9042
30 1V8 0.9040
31 ZEA 0.9036
32 47X 0.9031
33 QUE 0.9028
34 57D 0.9027
35 DFV 0.9024
36 108 0.9011
37 O9Z 0.9006
38 DDC 0.9004
39 Q92 0.8993
40 5ER 0.8989
41 TVC 0.8988
42 CWE 0.8987
43 O9T 0.8978
44 6JM 0.8976
45 FZB 0.8966
46 7LU 0.8964
47 ZEZ 0.8961
48 97K 0.8959
49 20D 0.8959
50 4JV 0.8958
51 MYC 0.8958
52 GQZ 0.8955
53 DH2 0.8955
54 122 0.8949
55 BMZ 0.8949
56 CR4 0.8949
57 RGK 0.8948
58 D59 0.8947
59 O9Q 0.8944
60 SZ5 0.8942
61 DFL 0.8938
62 LI7 0.8934
63 1Q4 0.8933
64 801 0.8931
65 NKI 0.8931
66 AEY 0.8930
67 FSE 0.8929
68 35K 0.8923
69 1V1 0.8922
70 FY8 0.8915
71 CMG 0.8914
72 1V4 0.8913
73 HWH 0.8913
74 B5A 0.8913
75 6B5 0.8909
76 SCE 0.8906
77 08C 0.8905
78 FL8 0.8904
79 3TI 0.8902
80 120 0.8897
81 0DF 0.8897
82 SAK 0.8895
83 789 0.8895
84 AOB 0.8894
85 6JO 0.8893
86 A63 0.8892
87 J8D 0.8892
88 H2W 0.8892
89 A73 0.8892
90 124 0.8892
91 E9L 0.8888
92 MHB 0.8885
93 U14 0.8885
94 DIH 0.8884
95 CDJ 0.8881
96 MI2 0.8880
97 2H4 0.8879
98 25F 0.8875
99 GA2 0.8875
100 WLH 0.8869
101 UN4 0.8864
102 Q2S 0.8862
103 M3W 0.8860
104 5EZ 0.8860
105 6IP 0.8859
106 KMP 0.8856
107 EST 0.8855
108 1V3 0.8854
109 DQH 0.8851
110 UAY 0.8850
111 5WW 0.8849
112 1A6 0.8848
113 D4O 0.8848
114 KVD 0.8847
115 MH5 0.8847
116 H35 0.8846
117 W8L 0.8845
118 43O 0.8843
119 LJ2 0.8842
120 ZTW 0.8841
121 RNK 0.8833
122 QEI 0.8831
123 WA2 0.8830
124 IXM 0.8829
125 GEN 0.8825
126 HWB 0.8824
127 0DJ 0.8824
128 XZ1 0.8824
129 BRY 0.8823
130 4TX 0.8822
131 A64 0.8821
132 6JP 0.8820
133 7L4 0.8820
134 EQU 0.8820
135 JBB 0.8817
136 D87 0.8815
137 3G3 0.8815
138 ECS 0.8814
139 C4E 0.8813
140 12R 0.8812
141 3WK 0.8809
142 HCC 0.8807
143 ZIP 0.8806
144 1V0 0.8804
145 A0R 0.8804
146 3WO 0.8803
147 3WN 0.8803
148 7G2 0.8803
149 IM5 0.8803
150 D64 0.8802
151 ASE 0.8799
152 6WU 0.8798
153 041 0.8798
154 ZAR 0.8797
155 DE7 0.8793
156 NIF 0.8790
157 4L2 0.8789
158 CMP 0.8789
159 NU3 0.8787
160 RK4 0.8782
161 27F 0.8779
162 XG1 0.8779
163 U12 0.8775
164 NXB 0.8775
165 QUG 0.8772
166 BXS 0.8769
167 196 0.8769
168 1UR 0.8769
169 6FX 0.8768
170 KTV 0.8768
171 SNJ 0.8767
172 0MB 0.8766
173 UNM 0.8763
174 ESM 0.8763
175 DZ2 0.8761
176 17M 0.8760
177 LJ1 0.8760
178 1UZ 0.8760
179 TKT 0.8758
180 GU7 0.8757
181 IPJ 0.8756
182 M62 0.8756
183 7CS 0.8753
184 0RU 0.8753
185 ESR 0.8746
186 R18 0.8745
187 HPX 0.8742
188 6VW 0.8741
189 ESJ 0.8741
190 G30 0.8740
191 A05 0.8740
192 KTM 0.8737
193 I0D 0.8736
194 CUE 0.8734
195 338 0.8734
196 KXN 0.8734
197 PIQ 0.8734
198 4ZF 0.8733
199 3IB 0.8733
200 15I 0.8731
201 8KW 0.8731
202 E6Q 0.8731
203 5NN 0.8730
204 23M 0.8724
205 0OP 0.8718
206 JTF 0.8716
207 15Q 0.8716
208 25K 0.8715
209 JMQ 0.8714
210 738 0.8714
211 T61 0.8706
212 MT6 0.8706
213 IRH 0.8705
214 T21 0.8705
215 D80 0.8705
216 68C 0.8704
217 X2L 0.8703
218 5P7 0.8702
219 TVZ 0.8700
220 AVX 0.8700
221 F36 0.8698
222 26A 0.8694
223 NW1 0.8692
224 IPL 0.8691
225 DHT 0.8689
226 T34 0.8688
227 C0V 0.8684
228 0QX 0.8681
229 205 0.8678
230 MR4 0.8678
231 OSY 0.8676
232 5ZM 0.8673
233 797 0.8670
234 XYP XYP 0.8667
235 802 0.8666
236 3MI 0.8666
237 5VU 0.8660
238 OUA 0.8660
239 2QU 0.8658
240 Q11 0.8657
241 AP6 0.8657
242 NZ4 0.8656
243 J8G 0.8656
244 H50 0.8654
245 IW4 0.8653
246 AOM 0.8651
247 M08 0.8651
248 BMC 0.8649
249 TH1 0.8649
250 0LA 0.8643
251 IW1 0.8643
252 ZRL 0.8643
253 3GX 0.8641
254 U4J 0.8641
255 FCW 0.8637
256 XYP XIM 0.8633
257 2L2 0.8633
258 DX8 0.8632
259 658 0.8629
260 D09 0.8628
261 52F 0.8627
262 5HG 0.8624
263 MBP 0.8622
264 MBY 0.8619
265 RNP 0.8619
266 HAN 0.8618
267 SGW 0.8617
268 JVD 0.8610
269 7FZ 0.8605
270 IW5 0.8603
271 CX6 0.8603
272 29F 0.8602
273 OUG 0.8601
274 6BD 0.8600
275 PIT 0.8599
276 5V0 0.8599
277 06R 0.8596
278 B2L 0.8593
279 MR5 0.8593
280 JL7 0.8591
281 D8B 0.8591
282 F4U 0.8589
283 BJ4 0.8587
284 3D8 0.8587
285 5WK 0.8584
286 MRI 0.8583
287 OAK 0.8583
288 AHR AHR 0.8576
289 TES 0.8575
290 STL 0.8575
291 5SD 0.8572
292 21E 0.8572
293 XEV 0.8569
294 PMM 0.8568
295 4KN 0.8567
296 ESZ 0.8566
297 BHF 0.8563
298 4K2 0.8562
299 6QX 0.8555
300 7M2 0.8552
301 GUS 0.8547
302 ML1 0.8546
303 SDT 0.8540
304 RSV 0.8537
305 L6Y 0.8534
306 334 0.8533
307 907 0.8523
308 3K1 0.8523
309 GT2 0.8520
Ligand no: 2; Ligand: COA; 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
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