Receptor
PDB id Resolution Class Description Source Keywords
4XUD 2.4 Å EC: 2.1.1.6 SYNTHESIS AND EVALUATION OF HETEROCYCLIC CATECHOL MIMICS AS OF CATECHOL-O-METHYLTRANSFERASE (COMT): STRUCTURE WITH CMPD( BIPHENYL-3-YL)-5-HYDROXY-4-OXO-1,4-DIHYDROPYRIDIN-3-YL]BOR HOMO SAPIENS COMT CATECHOL-O-METHYLTRANSFERASE TRANSFERASE-TRANSFERASE COMPLEX
Ref.: SYNTHESIS AND EVALUATION OF HETEROCYCLIC CATECHOL M INHIBITORS OF CATECHOL-O-METHYLTRANSFERASE (COMT). ACS MED.CHEM.LETT. V. 6 318 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
43H A:301;
Valid;
none;
ic50 = 200 nM
307.108 C17 H14 B N O4 B(C1=...
SAM A:303;
Valid;
none;
submit data
398.437 C15 H22 N6 O5 S C[S@@...
MES A:304;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
MG A:302;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XUC 1.8 Å EC: 2.1.1.6 SYNTHESIS AND EVALUATION OF HETEROCYCLIC CATECHOL MIMICS AS OF CATECHOL-O-METHYLTRANSFERASE (COMT): STRUCTURE WITH CMPD( BIPHENYL-3-YL)-3-HYDROXYPYRIDIN-4(1H)-ONE) HOMO SAPIENS COMT CATECHOL-O-METHYLTRANSFERASE TRANSFERASE-TRANSFERASE COMPLEX
Ref.: SYNTHESIS AND EVALUATION OF HETEROCYCLIC CATECHOL M INHIBITORS OF CATECHOL-O-METHYLTRANSFERASE (COMT). ACS MED.CHEM.LETT. V. 6 318 2015
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3BWY - SAM C15 H22 N6 O5 S C[S@@+](CC....
2 4XUE ic50 > 5000 nM 43J C17 H14 N2 O2 CN1C(=NC=C....
3 4XUD ic50 = 200 nM 43H C17 H14 B N O4 B(C1=CN(C=....
4 6I3C - SAM C15 H22 N6 O5 S C[S@@+](CC....
5 6I3D - DNC C6 H4 N2 O6 c1c(cc(c(c....
6 3BWM - SAM C15 H22 N6 O5 S C[S@@+](CC....
7 4XUC ic50 = 1100 nM 43G C17 H13 N O2 c1ccc(cc1)....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3OZT Ki = 74.9 uM OZZ C19 H19 N3 O9 c1c(cc(c(c....
2 3U81 Ki = 36 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5K0F ic50 = 0.47 uM 6P1 C17 H19 N3 O S Cc1c(sc(n1....
4 3OZR Ki = 7022 nM OZR C14 H16 N2 O8 c1c(cc(c(c....
5 5FHR - DNC C6 H4 N2 O6 c1c(cc(c(c....
6 3HVJ Ki = 2 nM 705 C28 H29 F N6 O6 CCCNc1c2c(....
7 6GY1 ic50 = 0.501 uM FGQ C16 H12 F N O3 S Cc1ccc(cc1....
8 3R6T ic50 = 1368 nM LU1 C26 H24 F N5 O5 Cc1c2c(ncn....
9 2CL5 - SAM C15 H22 N6 O5 S C[S@@+](CC....
10 4P58 Kd = 63 uM 2F6 C8 H10 N4 Cc1c(cn(n1....
11 4PYQ ic50 = 4.4 uM 2X1 C15 H17 N5 O [H]/N=C(/c....
12 3OZS Ki = 4645 nM OZS C18 H17 F3 N4 O8 c1c(cc(c(c....
13 4PYN ic50 ~ 30 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
14 3NWE ic50 = 25 nM 662 C29 H31 F N6 O5 CCCNc1c2c(....
15 4PYL - SFG C15 H23 N7 O5 c1nc(c2c(n....
16 4PYO ic50 ~ 30 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
17 3NW9 Ki = 1 nM 637 C26 H24 F N5 O6 Cc1c2c(ncn....
18 3OE4 Ki = 34 nM 610 C19 H18 N6 O8 c1c(cc(c(c....
19 3NWB ic50 = 11 nM 659 C26 H24 F2 N6 O5 CNc1c2c(nc....
20 3HVH Ki = 3 nM 542 C26 H25 F N6 O6 CNc1c2c(nc....
21 1VID - SAM C15 H22 N6 O5 S C[S@@+](CC....
22 3OE5 Ki = 132 nM 611 C19 H19 N3 O8 S c1cnccc1S[....
23 3HVI Ki = 5 nM 619 C27 H27 F N6 O6 CCNc1c2c(n....
24 2ZVJ - SAM C15 H22 N6 O5 S C[S@@+](CC....
25 3S68 - SAM C15 H22 N6 O5 S C[S@@+](CC....
26 5FHQ - DNC C6 H4 N2 O6 c1c(cc(c(c....
27 4P7K - SFG C15 H23 N7 O5 c1nc(c2c(n....
28 3HVK Ki = 3 nM 719 C27 H27 F N6 O7 c1cc(ccc1c....
29 1H1D Ki = 6 nM BIA C20 H20 F3 N3 O5 c1cc(cc(c1....
30 3BWY - SAM C15 H22 N6 O5 S C[S@@+](CC....
31 4XUE ic50 > 5000 nM 43J C17 H14 N2 O2 CN1C(=NC=C....
32 4XUD ic50 = 200 nM 43H C17 H14 B N O4 B(C1=CN(C=....
33 6I3C - SAM C15 H22 N6 O5 S C[S@@+](CC....
34 6I3D - DNC C6 H4 N2 O6 c1c(cc(c(c....
35 3BWM - SAM C15 H22 N6 O5 S C[S@@+](CC....
36 4XUC ic50 = 1100 nM 43G C17 H13 N O2 c1ccc(cc1)....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3OZT Ki = 74.9 uM OZZ C19 H19 N3 O9 c1c(cc(c(c....
2 3U81 Ki = 36 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5K0F ic50 = 0.47 uM 6P1 C17 H19 N3 O S Cc1c(sc(n1....
4 3OZR Ki = 7022 nM OZR C14 H16 N2 O8 c1c(cc(c(c....
5 5FHR - DNC C6 H4 N2 O6 c1c(cc(c(c....
6 3HVJ Ki = 2 nM 705 C28 H29 F N6 O6 CCCNc1c2c(....
7 6GY1 ic50 = 0.501 uM FGQ C16 H12 F N O3 S Cc1ccc(cc1....
8 3R6T ic50 = 1368 nM LU1 C26 H24 F N5 O5 Cc1c2c(ncn....
9 2CL5 - SAM C15 H22 N6 O5 S C[S@@+](CC....
10 4P58 Kd = 63 uM 2F6 C8 H10 N4 Cc1c(cn(n1....
11 4PYQ ic50 = 4.4 uM 2X1 C15 H17 N5 O [H]/N=C(/c....
12 3OZS Ki = 4645 nM OZS C18 H17 F3 N4 O8 c1c(cc(c(c....
13 4PYN ic50 ~ 30 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
14 3NWE ic50 = 25 nM 662 C29 H31 F N6 O5 CCCNc1c2c(....
15 4PYL - SFG C15 H23 N7 O5 c1nc(c2c(n....
16 4PYO ic50 ~ 30 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
17 3NW9 Ki = 1 nM 637 C26 H24 F N5 O6 Cc1c2c(ncn....
18 3OE4 Ki = 34 nM 610 C19 H18 N6 O8 c1c(cc(c(c....
19 3NWB ic50 = 11 nM 659 C26 H24 F2 N6 O5 CNc1c2c(nc....
20 3HVH Ki = 3 nM 542 C26 H25 F N6 O6 CNc1c2c(nc....
21 1VID - SAM C15 H22 N6 O5 S C[S@@+](CC....
22 3OE5 Ki = 132 nM 611 C19 H19 N3 O8 S c1cnccc1S[....
23 3HVI Ki = 5 nM 619 C27 H27 F N6 O6 CCNc1c2c(n....
24 2ZVJ - SAM C15 H22 N6 O5 S C[S@@+](CC....
25 3S68 - SAM C15 H22 N6 O5 S C[S@@+](CC....
26 5FHQ - DNC C6 H4 N2 O6 c1c(cc(c(c....
27 4P7K - SFG C15 H23 N7 O5 c1nc(c2c(n....
28 3HVK Ki = 3 nM 719 C27 H27 F N6 O7 c1cc(ccc1c....
29 1H1D Ki = 6 nM BIA C20 H20 F3 N3 O5 c1cc(cc(c1....
30 3BWY - SAM C15 H22 N6 O5 S C[S@@+](CC....
31 4XUE ic50 > 5000 nM 43J C17 H14 N2 O2 CN1C(=NC=C....
32 4XUD ic50 = 200 nM 43H C17 H14 B N O4 B(C1=CN(C=....
33 6I3C - SAM C15 H22 N6 O5 S C[S@@+](CC....
34 6I3D - DNC C6 H4 N2 O6 c1c(cc(c(c....
35 3BWM - SAM C15 H22 N6 O5 S C[S@@+](CC....
36 4XUC ic50 = 1100 nM 43G C17 H13 N O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 43H; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 43H 1 1
2 43G 0.523077 0.777778
Ligand no: 2; Ligand: SAM; Similar ligands found: 246
No: Ligand ECFP6 Tc MDL keys Tc
1 SAM 1 1
2 SMM 0.792683 0.96
3 S4M 0.6875 0.909091
4 S7M 0.670455 0.945946
5 M2T 0.636364 0.878378
6 GEK 0.612903 0.931507
7 SAI 0.571429 0.878378
8 ADN 0.565789 0.773333
9 RAB 0.565789 0.773333
10 XYA 0.565789 0.773333
11 5CD 0.564103 0.783784
12 EP4 0.5625 0.826667
13 SA8 0.56044 0.945205
14 SFG 0.555556 0.875
15 5X8 0.555556 0.888889
16 5N5 0.551282 0.773333
17 A4D 0.544304 0.797297
18 EEM 0.542553 0.945946
19 SAH 0.537634 0.916667
20 EU9 0.537037 0.809524
21 DTA 0.536585 0.789474
22 62X 0.535354 0.884615
23 MTA 0.53012 0.875
24 3DH 0.517647 0.849315
25 AMP MG 0.517241 0.7375
26 5AL 0.510417 0.743902
27 VMS 0.510204 0.673913
28 54H 0.510204 0.673913
29 0UM 0.51 0.857143
30 NWW 0.506173 0.739726
31 LMS 0.505747 0.666667
32 AMP 0.505747 0.707317
33 A 0.505747 0.707317
34 45A 0.505618 0.753086
35 ABM 0.505618 0.753086
36 A5A 0.505155 0.688889
37 SSA 0.5 0.684783
38 5AD 0.5 0.75
39 SON 0.5 0.746988
40 6RE 0.5 0.78481
41 SRP 0.5 0.746988
42 K15 0.5 0.883117
43 LSS 0.49505 0.706522
44 CA0 0.494624 0.714286
45 AP2 0.494505 0.705882
46 A12 0.494505 0.705882
47 ME8 0.490385 0.841463
48 TSB 0.49 0.681319
49 5CA 0.49 0.684783
50 DAL AMP 0.49 0.765432
51 53H 0.49 0.666667
52 ACP 0.489362 0.694118
53 KG4 0.489362 0.714286
54 ADP 0.48913 0.690476
55 5AS 0.48913 0.648936
56 J7C 0.488889 0.772152
57 A2D 0.488889 0.690476
58 ZAS 0.488636 0.769231
59 8QN 0.485149 0.743902
60 9ZD 0.485149 0.729412
61 9ZA 0.485149 0.729412
62 8LH 0.484848 0.746988
63 GAP 0.484536 0.73494
64 AN2 0.483871 0.682353
65 A3S 0.483871 0.813333
66 ADP BEF 0.483871 0.728395
67 ADP MG 0.483871 0.728395
68 A7D 0.483871 0.851351
69 GJV 0.483516 0.775
70 SRA 0.483146 0.694118
71 GSU 0.480769 0.722222
72 KAA 0.480769 0.698925
73 LAD 0.480769 0.752941
74 DSZ 0.480392 0.703297
75 AMO 0.480392 0.746988
76 52H 0.48 0.666667
77 8LE 0.479592 0.717647
78 APC MG 0.479167 0.731707
79 M33 0.478723 0.722892
80 BA3 0.478261 0.690476
81 MAO 0.478261 0.82716
82 AOC 0.477778 0.776316
83 NEC 0.477778 0.75
84 DSH 0.477778 0.842105
85 SXZ 0.47619 0.894737
86 NVA LMS 0.475728 0.736264
87 AHX 0.475728 0.701149
88 Y3J 0.47561 0.706667
89 8LQ 0.475248 0.768293
90 QA7 0.475248 0.738095
91 G5A 0.474227 0.684783
92 A3T 0.473684 0.8
93 B4P 0.473118 0.690476
94 AP5 0.473118 0.690476
95 A3N 0.472527 0.766234
96 KB1 0.471698 0.833333
97 LEU LMS 0.471154 0.752809
98 PRX 0.46875 0.73494
99 APC 0.46875 0.705882
100 AT4 0.468085 0.686047
101 4AD 0.466019 0.759036
102 PAJ 0.466019 0.712644
103 NWQ 0.465909 0.767123
104 V2G 0.464646 0.701149
105 ATP MG 0.463918 0.728395
106 ADP PO3 0.463918 0.728395
107 ADV 0.463918 0.72619
108 RBY 0.463918 0.72619
109 ADX 0.463158 0.666667
110 MHZ 0.463158 0.82716
111 AU1 0.463158 0.674419
112 NB8 0.462264 0.72093
113 TXA 0.462264 0.72619
114 A3G 0.461538 0.802632
115 ANP MG 0.46 0.702381
116 VO4 ADP 0.46 0.694118
117 BEF ADP 0.459184 0.710843
118 VRT 0.459184 0.842105
119 XAH 0.458716 0.715909
120 KYE 0.458716 0.802469
121 YSA 0.458716 0.684783
122 50T 0.458333 0.682353
123 ATP 0.458333 0.690476
124 H1Q 0.458333 0.719512
125 HEJ 0.458333 0.690476
126 7D7 0.45679 0.723684
127 V47 0.455446 0.810811
128 KH3 0.455357 0.871795
129 ACQ 0.454545 0.694118
130 AR6 0.453608 0.710843
131 APR 0.453608 0.710843
132 5FA 0.453608 0.690476
133 AQP 0.453608 0.690476
134 NSS 0.451923 0.703297
135 FA5 0.449541 0.746988
136 AGS 0.44898 0.678161
137 A5D 0.44898 0.789474
138 AD9 0.44898 0.674419
139 PTJ 0.448598 0.72093
140 YLB 0.448276 0.758621
141 YLP 0.447368 0.738636
142 OZP 0.447368 0.844156
143 8X1 0.446602 0.680851
144 D3Y 0.446602 0.792208
145 N5O 0.445652 0.789474
146 ALF ADP 0.445545 0.678161
147 3AM 0.444444 0.674699
148 MYR AMP 0.444444 0.776471
149 HY8 0.443478 0.822785
150 OAD 0.443396 0.73494
151 2VA 0.443299 0.779221
152 KXW 0.442478 0.844156
153 QXP 0.442308 0.67033
154 S8M 0.442308 0.831169
155 OOB 0.442308 0.722892
156 6YZ 0.441176 0.694118
157 T99 0.44 0.686047
158 ANP 0.44 0.674419
159 TAT 0.44 0.686047
160 N37 0.439655 0.828947
161 WAQ 0.439252 0.75
162 HZ2 0.438596 0.822785
163 8PZ 0.436364 0.684783
164 B5Y 0.436364 0.717647
165 N5A 0.43617 0.786667
166 F0P 0.435897 0.844156
167 YLC 0.435897 0.755814
168 AAT 0.435644 0.797468
169 1ZZ 0.435185 0.755814
170 3OD 0.435185 0.73494
171 9K8 0.435185 0.663158
172 NVA 2AD 0.434343 0.855263
173 00A 0.433962 0.689655
174 DLL 0.433962 0.722892
175 7MD 0.433628 0.715909
176 ARG AMP 0.433628 0.727273
177 ATF 0.431373 0.666667
178 SO8 0.43 0.792208
179 A6D 0.429907 0.72619
180 QXG 0.429907 0.663043
181 9X8 0.429907 0.717647
182 3UK 0.429907 0.714286
183 F2R 0.429752 0.7
184 OZV 0.428571 0.690476
185 AMP DBH 0.428571 0.714286
186 5SV 0.428571 0.741176
187 TYM 0.42735 0.746988
188 WSA 0.42735 0.692308
189 9SN 0.427273 0.681818
190 AHZ 0.426087 0.755814
191 PR8 0.425926 0.744186
192 B5V 0.425926 0.705882
193 J4G 0.425926 0.759036
194 3NZ 0.425926 0.807692
195 P5A 0.425926 0.691489
196 R2V 0.425926 0.67033
197 A1R 0.424528 0.709302
198 2A5 0.424242 0.674419
199 Q34 0.423729 0.802469
200 7MC 0.423729 0.719101
201 Q2M 0.423729 0.846154
202 B5M 0.423423 0.717647
203 HQG 0.423077 0.702381
204 U4Y 0.422414 0.88
205 7D5 0.422222 0.658824
206 JB6 0.422018 0.709302
207 FYA 0.422018 0.722892
208 AYB 0.421488 0.75
209 JNT 0.420561 0.694118
210 K2H 0.420561 0.805195
211 B1U 0.419643 0.632653
212 MAP 0.419048 0.659091
213 KY2 0.419048 0.777778
214 A22 0.419048 0.682353
215 2AM 0.417582 0.666667
216 TAD 0.417391 0.712644
217 ADP BMA 0.416667 0.714286
218 A3P 0.416667 0.686747
219 25A 0.415094 0.690476
220 Q2V 0.413223 0.833333
221 YLA 0.413223 0.719101
222 K2K 0.412844 0.807692
223 8Q2 0.411765 0.663158
224 KYB 0.411215 0.777778
225 A3R 0.411215 0.709302
226 ADQ 0.411215 0.694118
227 KMQ 0.410714 0.72619
228 48N 0.410256 0.72093
229 0XU 0.41 0.824324
230 GA7 0.408696 0.72619
231 K3H 0.40708 0.775
232 7D3 0.40625 0.643678
233 PAP 0.405941 0.678571
234 DQV 0.405172 0.702381
235 OVE 0.404255 0.662791
236 4UV 0.403509 0.697674
237 ALF ADP 3PG 0.403361 0.712644
238 AF3 ADP 3PG 0.403361 0.712644
239 Q2P 0.403226 0.802469
240 3AD 0.402299 0.783784
241 2BA 0.402062 0.682927
242 CMP 0.402062 0.691358
243 K38 0.401786 0.7375
244 NAD TDB 0.4 0.731707
245 7C5 0.4 0.731707
246 NAD IBO 0.4 0.731707
Similar Ligands (3D)
Ligand no: 1; Ligand: 43H; Similar ligands found: 54
No: Ligand Similarity coefficient
1 KC6 0.9116
2 9X0 0.9094
3 43J 0.9052
4 581 0.8988
5 100 0.8958
6 0JB 0.8945
7 S2X 0.8944
8 KVW 0.8917
9 M8Q 0.8906
10 J57 0.8896
11 FO2 0.8891
12 EFX 0.8879
13 3Q1 0.8862
14 T7O 0.8858
15 PMU 0.8848
16 H6D 0.8842
17 P0F 0.8836
18 DN8 0.8805
19 KOT 0.8805
20 4AJ 0.8802
21 MT6 0.8796
22 HBO BGC 0.8796
23 6FX 0.8783
24 69W 0.8768
25 AV7 0.8767
26 DGP 0.8762
27 DG 0.8762
28 5GP 0.8741
29 0RA 0.8716
30 CMZ 0.8716
31 FL8 0.8711
32 2QO 0.8703
33 81Y 0.8702
34 3Q2 0.8701
35 7DE 0.8700
36 B06 0.8696
37 ZX8 0.8695
38 IYX 0.8685
39 499 0.8683
40 IMP 0.8651
41 0DJ 0.8639
42 67B 0.8636
43 QIU 0.8622
44 AMP 0.8621
45 8QB 0.8609
46 G 0.8607
47 2WG 0.8596
48 0UA 0.8593
49 LY5 0.8575
50 8OG 0.8564
51 6OG 0.8563
52 VHD 0.8561
53 7CE 0.8549
54 2WF 0.8524
Ligand no: 2; Ligand: SAM; Similar ligands found: 26
No: Ligand Similarity coefficient
1 TT8 0.9650
2 GDP 0.9145
3 8OD 0.9006
4 NWZ 0.8954
5 IDP 0.8910
6 CUU 0.8833
7 GNH 0.8826
8 KB7 0.8802
9 DTP 0.8779
10 GDP MG 0.8767
11 M7G 0.8755
12 G8D 0.8722
13 DZ4 0.8710
14 GTP 0.8703
15 DAT 0.8676
16 DGT 0.8665
17 GNP 0.8658
18 AV2 0.8650
19 HF7 0.8632
20 DGI 0.8627
21 HDV 0.8586
22 GCP 0.8586
23 TTP 0.8585
24 FZT 0.8567
25 GSP 0.8566
26 CTP 0.8538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XUC; Ligand: SAM; 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: 4xuc.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XUC; Ligand: 43G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4xuc.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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