Receptor
PDB id Resolution Class Description Source Keywords
1UOU 2.11 Å EC: 2.4.2.4 CRYSTAL STRUCTURE OF HUMAN THYMIDINE PHOSPHORYLASE IN COMPLEX WITH A SMALL MOLECULE INHIBITOR HOMO SAPIENS PHOSPHORYLASE TRANSFERASE GLYCOSYLTRANSFERASE CHEMOTAXIS ANGIOGENESIS
Ref.: CRYSTAL STRUCTURE OF HUMAN THYMIDINE PHOSPHORYLASE IN COMPLEX WITH A SMALL MOLECULE INHIBITOR STRUCTURE V. 12 75 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMU A:1481;
Valid;
none;
Ki = 20 nM
242.662 C9 H11 Cl N4 O2 [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UOU 2.11 Å EC: 2.4.2.4 CRYSTAL STRUCTURE OF HUMAN THYMIDINE PHOSPHORYLASE IN COMPLEX WITH A SMALL MOLECULE INHIBITOR HOMO SAPIENS PHOSPHORYLASE TRANSFERASE GLYCOSYLTRANSFERASE CHEMOTAXIS ANGIOGENESIS
Ref.: CRYSTAL STRUCTURE OF HUMAN THYMIDINE PHOSPHORYLASE IN COMPLEX WITH A SMALL MOLECULE INHIBITOR STRUCTURE V. 12 75 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WK6 Ki = 0.48 mM IUR C4 H3 I N2 O2 C1=C(C(=O)....
2 2J0F - TDR C5 H6 N2 O2 CC1=CNC(=O....
3 1UOU Ki = 20 nM CMU C9 H11 Cl N4 O2 [H]/N=C1/C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WK6 Ki = 0.48 mM IUR C4 H3 I N2 O2 C1=C(C(=O)....
2 2J0F - TDR C5 H6 N2 O2 CC1=CNC(=O....
3 1UOU Ki = 20 nM CMU C9 H11 Cl N4 O2 [H]/N=C1/C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LHM Ki = 0.68 mM AZZ C10 H13 N5 O4 CC1=CN(C(=....
2 4YYY - URI C9 H12 N2 O6 C1=CN(C(=O....
3 1BRW - URA C4 H4 N2 O2 C1=CNC(=O)....
4 2WK6 Ki = 0.48 mM IUR C4 H3 I N2 O2 C1=C(C(=O)....
5 2J0F - TDR C5 H6 N2 O2 CC1=CNC(=O....
6 1UOU Ki = 20 nM CMU C9 H11 Cl N4 O2 [H]/N=C1/C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CMU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CMU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CMU; Similar ligands found: 319
No: Ligand Similarity coefficient
1 CCV 0.9424
2 3D8 0.9414
3 MUK 0.9407
4 B4O 0.9386
5 S3C 0.9329
6 54F 0.9298
7 DBQ 0.9297
8 BPY 0.9272
9 3B4 0.9266
10 FWD 0.9261
11 56N 0.9245
12 A4V 0.9240
13 PW1 0.9233
14 NIY 0.9231
15 4GU 0.9226
16 3Y7 0.9216
17 DAH 0.9213
18 G6P 0.9210
19 YOF 0.9208
20 2LT 0.9208
21 9E3 0.9205
22 FNA 0.9197
23 KF5 0.9196
24 7ZL 0.9195
25 A6H 0.9194
26 SLY 0.9191
27 NCV 0.9189
28 TRP 0.9180
29 BY5 0.9173
30 GXG 0.9161
31 BG6 0.9157
32 AZY 0.9152
33 MMS 0.9150
34 CLU 0.9150
35 3AK 0.9138
36 CPW 0.9138
37 4WF 0.9119
38 A1Y 0.9118
39 DTR 0.9116
40 BWD 0.9114
41 CWD 0.9114
42 GXD 0.9112
43 C0H 0.9107
44 EXL 0.9102
45 5E4 0.9099
46 TH4 0.9096
47 TZM 0.9095
48 IWD 0.9094
49 2J5 0.9089
50 AJD 0.9087
51 RE4 0.9087
52 12R 0.9081
53 AC2 0.9078
54 CH8 0.9068
55 AM1 0.9065
56 PLP 0.9065
57 TRF 0.9063
58 FPL 0.9062
59 9KH 0.9060
60 CC5 0.9058
61 L21 0.9058
62 MXD 0.9053
63 PMP 0.9053
64 E9S 0.9050
65 GA2 0.9046
66 OX2 0.9046
67 GNW 0.9040
68 3QO 0.9037
69 S0I 0.9028
70 IYR 0.9028
71 BC3 0.9025
72 EXG 0.9023
73 LJ4 0.9023
74 9W5 0.9021
75 OUB 0.9020
76 PVK 0.9020
77 MJ5 0.9019
78 HHV 0.9018
79 PXP 0.9017
80 PVQ 0.9015
81 M4B 0.9011
82 SA0 0.9010
83 AMQ 0.9005
84 AKD 0.8993
85 B1T 0.8991
86 THM 0.8988
87 DBS 0.8978
88 9PL 0.8975
89 XQI 0.8974
90 0QW 0.8973
91 ID8 0.8972
92 FUZ 0.8972
93 ABF 0.8971
94 TLF 0.8970
95 5AD 0.8969
96 PLR 0.8967
97 7NU 0.8965
98 GZV 0.8964
99 6J9 0.8964
100 2KU 0.8962
101 M02 0.8962
102 SV4 0.8960
103 4OG 0.8959
104 TOH 0.8955
105 0OP 0.8953
106 RNK 0.8952
107 IM4 0.8952
108 9F8 0.8951
109 1U7 0.8949
110 69K 0.8949
111 N2Y 0.8947
112 HBI 0.8945
113 3IL 0.8944
114 6J3 0.8944
115 LTN 0.8943
116 RGG 0.8939
117 H35 0.8938
118 HPT 0.8938
119 D8Y 0.8934
120 TLM 0.8930
121 BGP 0.8924
122 HO6 0.8920
123 W8G 0.8920
124 ZYW 0.8920
125 5JT 0.8919
126 50Q 0.8915
127 848 0.8914
128 1ZC 0.8914
129 ZEZ 0.8914
130 DCZ 0.8913
131 CGW 0.8911
132 H4B 0.8911
133 6HP 0.8910
134 BP6 0.8908
135 2LX 0.8905
136 CTN 0.8905
137 NWD 0.8901
138 CHQ 0.8901
139 PIR 0.8900
140 ITW 0.8900
141 4Z9 0.8900
142 96Z 0.8898
143 33S 0.8893
144 ARP 0.8889
145 XIF XYP 0.8886
146 OA1 0.8883
147 9B3 0.8883
148 ZYV 0.8880
149 A7M 0.8879
150 MPP 0.8878
151 3DT 0.8871
152 HJH 0.8870
153 5MD 0.8866
154 VJJ 0.8866
155 BRH 0.8866
156 CTE 0.8866
157 NPL 0.8866
158 88R 0.8862
159 KYN 0.8861
160 5I5 0.8859
161 JA3 0.8858
162 3IP 0.8858
163 URI 0.8858
164 TCL 0.8857
165 PYU 0.8856
166 P2L 0.8856
167 CL9 0.8855
168 XFE 0.8855
169 ONZ 0.8855
170 6HO 0.8851
171 LLT 0.8849
172 2FD 0.8846
173 DUR 0.8846
174 GNG 0.8845
175 LSQ 0.8844
176 EXR 0.8843
177 F5C 0.8842
178 XYP XIF 0.8841
179 11X 0.8834
180 4R1 0.8828
181 9UL 0.8828
182 OSB 0.8826
183 3D1 0.8824
184 X04 0.8824
185 BZQ 0.8822
186 F52 0.8816
187 B5A 0.8814
188 DNB 0.8814
189 RVE 0.8811
190 EZN 0.8810
191 AOY 0.8809
192 4GP 0.8809
193 TCC 0.8808
194 3VW 0.8808
195 WL3 0.8805
196 NFK 0.8805
197 FB4 0.8804
198 A9O 0.8801
199 ADN 0.8800
200 5UD 0.8800
201 536 0.8800
202 DTE 0.8799
203 ZIQ 0.8797
204 5F1 0.8794
205 DJL 0.8794
206 22L 0.8789
207 S2P 0.8788
208 6Q3 0.8786
209 8OB 0.8778
210 2K8 0.8776
211 AX8 0.8776
212 J47 0.8776
213 1BN 0.8776
214 HWD 0.8774
215 SQP 0.8774
216 MOK 0.8773
217 PZP 0.8764
218 V15 0.8761
219 0GA 0.8760
220 MBP 0.8759
221 5AV 0.8758
222 8P3 0.8757
223 TR7 0.8757
224 145 0.8757
225 CUH 0.8756
226 HX8 0.8753
227 DCN 0.8753
228 6NZ 0.8752
229 H2B 0.8749
230 M01 0.8749
231 505 0.8747
232 BIE 0.8744
233 MDR 0.8742
234 NOS 0.8742
235 SBK 0.8740
236 QUB 0.8739
237 W29 0.8736
238 IMH 0.8733
239 EVO 0.8732
240 531 0.8732
241 GZ2 0.8727
242 YIH 0.8726
243 5O5 0.8726
244 AQ1 0.8725
245 78U 0.8721
246 4FP 0.8721
247 B23 0.8721
248 RK4 0.8720
249 HMD 0.8719
250 4Z1 0.8709
251 IMQ 0.8709
252 2VQ 0.8708
253 MJW 0.8706
254 QUS 0.8704
255 XTS 0.8702
256 TOM 0.8698
257 9GP 0.8691
258 4P8 0.8689
259 XI7 0.8688
260 PPY 0.8685
261 3M8 0.8683
262 8OE 0.8683
263 NAL 0.8680
264 NTF 0.8680
265 I2E 0.8679
266 FMB 0.8679
267 C53 0.8675
268 N1Y 0.8674
269 EQW 0.8674
270 B21 0.8672
271 7QS 0.8669
272 LI4 0.8668
273 B86 0.8667
274 JRB 0.8665
275 SX3 0.8664
276 7Q1 0.8664
277 CR1 0.8662
278 2FA 0.8660
279 IWH 0.8655
280 CE2 0.8654
281 PUR 0.8653
282 U19 0.8651
283 CJZ 0.8651
284 TBN 0.8650
285 61M 0.8649
286 Q9P 0.8648
287 4Y2 0.8643
288 IBM 0.8642
289 F6R 0.8638
290 MQB 0.8615
291 0OL 0.8614
292 MCY 0.8613
293 17C 0.8610
294 AOJ 0.8610
295 E9P 0.8610
296 XYA 0.8610
297 GMP 0.8607
298 N9J 0.8601
299 2M8 0.8600
300 XYS XYS 0.8600
301 B41 0.8597
302 HVE 0.8596
303 NIP 0.8593
304 2DL 0.8592
305 CDY 0.8583
306 8VR 0.8576
307 APS 0.8575
308 1VQ 0.8568
309 FMC 0.8563
310 TSR 0.8557
311 TMG 0.8554
312 EYJ 0.8547
313 DE3 0.8544
314 2B4 0.8540
315 FC3 0.8539
316 3GC 0.8539
317 4AB 0.8528
318 7UZ 0.8527
319 SHI 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UOU; Ligand: CMU; 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: 1uou.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1UOU; Ligand: CMU; 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: 1uou.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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