Receptor
PDB id Resolution Class Description Source Keywords
3F81 1.9 Å EC: 3.1.3.48 INTERACTION OF VHR WITH SA3 HOMO SAPIENS HYDROLASE PROTEIN DUAL-SPECIFICITY PHOSPHATASE INHIBITOR PHOSPHATASE
Ref.: MULTIDENTATE SMALL-MOLECULE INHIBITORS OF VACCINIA H1-RELATED (VHR) PHOSPHATASE DECREASE PROLIFERATION CERVIX CANCER CELLS. J.MED.CHEM. V. 52 6716 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
STT A:1;
B:1;
Valid;
Valid;
none;
none;
ic50 = 0.074 uM
581.658 C27 H20 F N3 O5 S3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3F81 1.9 Å EC: 3.1.3.48 INTERACTION OF VHR WITH SA3 HOMO SAPIENS HYDROLASE PROTEIN DUAL-SPECIFICITY PHOSPHATASE INHIBITOR PHOSPHATASE
Ref.: MULTIDENTATE SMALL-MOLECULE INHIBITORS OF VACCINIA H1-RELATED (VHR) PHOSPHATASE DECREASE PROLIFERATION CERVIX CANCER CELLS. J.MED.CHEM. V. 52 6716 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 3F81 ic50 = 0.074 uM STT C27 H20 F N3 O5 S3 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3F81 ic50 = 0.074 uM STT C27 H20 F N3 O5 S3 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3F81 ic50 = 0.074 uM STT C27 H20 F N3 O5 S3 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: STT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 STT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: STT; Similar ligands found: 458
No: Ligand Similarity coefficient
1 MP5 0.9578
2 SG2 0.9407
3 TU0 0.9384
4 PLP 0.9370
5 PLR 0.9324
6 2HC 0.9288
7 PMP 0.9257
8 PXP 0.9252
9 G6P 0.9240
10 P7Y 0.9235
11 HSX 0.9216
12 6HP 0.9214
13 CFA 0.9204
14 KTW 0.9202
15 ESI 0.9200
16 0W1 0.9195
17 F06 0.9194
18 PLP PMP 0.9193
19 N2M 0.9192
20 5WN 0.9171
21 61M 0.9142
22 EXD 0.9141
23 505 0.9139
24 A5P 0.9128
25 X04 0.9124
26 NPL 0.9124
27 DEZ 0.9119
28 GT1 0.9118
29 5OO 0.9116
30 AMQ 0.9115
31 TB8 0.9114
32 BG6 0.9111
33 8NX 0.9109
34 A6P 0.9106
35 AX3 0.9104
36 ZZ2 0.9103
37 G1P 0.9091
38 1QV 0.9089
39 D6G 0.9088
40 DI6 0.9086
41 SBK 0.9082
42 S24 0.9080
43 RP5 0.9076
44 SKF 0.9067
45 IOS 0.9065
46 FF2 0.9065
47 6Q3 0.9063
48 E4P 0.9062
49 4R1 0.9057
50 S3C 0.9053
51 RES 0.9052
52 NQH 0.9047
53 FTV 0.9046
54 MAJ 0.9044
55 M6P 0.9042
56 BY5 0.9036
57 QMS 0.9034
58 YO5 0.9034
59 1X4 0.9033
60 EVF 0.9030
61 HPT 0.9028
62 ABF 0.9025
63 DER 0.9024
64 BPY 0.9021
65 KYN 0.9016
66 JTH 0.9014
67 MES 0.9014
68 TWO 0.9013
69 R52 0.9012
70 R5P 0.9011
71 CLU 0.9010
72 5RP 0.9008
73 V1T 0.9006
74 54X 0.9004
75 R20 0.8999
76 ZEC 0.8998
77 F52 0.8996
78 IL5 0.8994
79 2O6 0.8992
80 P80 0.8991
81 JR2 0.8981
82 PBA 0.8981
83 GLP 0.8972
84 TCA 0.8971
85 BGP 0.8971
86 L21 0.8971
87 AY4 0.8971
88 1A7 0.8965
89 NFM 0.8965
90 3VX 0.8961
91 N3W 0.8960
92 9BF 0.8957
93 KYA 0.8953
94 QUS 0.8951
95 6DP 0.8948
96 F6P 0.8948
97 IOP 0.8942
98 9F8 0.8941
99 P9E 0.8941
100 B4O 0.8941
101 DHC 0.8931
102 12T 0.8930
103 M1Z 0.8930
104 HJH 0.8927
105 0FK 0.8923
106 F34 0.8922
107 M6D 0.8921
108 4XF 0.8919
109 IAC 0.8919
110 CCV 0.8918
111 XFE 0.8918
112 HC4 0.8917
113 XIZ 0.8915
114 R1P 0.8914
115 2LT 0.8913
116 TSR 0.8912
117 790 0.8908
118 2GQ 0.8901
119 I4D 0.8899
120 P0P 0.8899
121 36E 0.8898
122 IPD 0.8896
123 6J9 0.8896
124 344 0.8894
125 M5H 0.8889
126 APS 0.8887
127 ZME 0.8885
128 O2Y 0.8885
129 MD6 0.8885
130 3LJ 0.8881
131 YOF 0.8881
132 MXD 0.8879
133 DDU 0.8877
134 FER 0.8877
135 363 0.8875
136 NAG 0.8873
137 3IL 0.8872
138 ESP 0.8871
139 AMR 0.8869
140 GO8 0.8867
141 DTR 0.8866
142 LSQ 0.8866
143 TZP 0.8865
144 SDF 0.8864
145 TRP 0.8863
146 ESX 0.8860
147 ZON 0.8858
148 8NB 0.8858
149 22L 0.8857
150 F69 0.8856
151 8HC 0.8854
152 3Y7 0.8846
153 4BL 0.8846
154 67Y 0.8844
155 DAH 0.8837
156 B41 0.8837
157 N7I 0.8836
158 YTX 0.8835
159 8WO 0.8833
160 PO6 0.8833
161 XQI 0.8832
162 LL1 0.8831
163 14W 0.8828
164 MMS 0.8824
165 4OG 0.8823
166 XDK 0.8819
167 QIF 0.8815
168 4BY 0.8814
169 5GT 0.8813
170 SXX 0.8813
171 RP3 0.8812
172 1F1 0.8811
173 FPL 0.8810
174 HWD 0.8809
175 EYV 0.8809
176 TA6 0.8807
177 GFP 0.8805
178 512 0.8804
179 P81 0.8803
180 5OF 0.8803
181 GXG 0.8803
182 6TZ 0.8803
183 L5V 0.8802
184 GO2 0.8802
185 ZYR 0.8801
186 ARP 0.8801
187 ZIP 0.8797
188 OSB 0.8797
189 SLY 0.8796
190 9UL 0.8795
191 2F6 0.8794
192 EUE 0.8794
193 977 0.8794
194 CIY 0.8794
195 PPY 0.8791
196 PRZ 0.8791
197 ALE 0.8791
198 BZ2 0.8790
199 S2P 0.8790
200 JOV 0.8789
201 M3Q 0.8788
202 GRF 0.8788
203 6J5 0.8787
204 NPA 0.8787
205 R2P 0.8787
206 LIP 0.8786
207 K3Q 0.8786
208 F5C 0.8786
209 K25 0.8786
210 MPV 0.8785
211 LTN 0.8785
212 ICB 0.8784
213 DCZ 0.8784
214 SYE 0.8783
215 IPT 0.8783
216 4SX 0.8782
217 HCI 0.8781
218 NBG 0.8780
219 DXP 0.8779
220 3ZB 0.8778
221 HQJ 0.8777
222 LVD 0.8774
223 GB4 0.8773
224 HPP 0.8770
225 MPP 0.8770
226 N91 0.8769
227 CH8 0.8766
228 TNX 0.8766
229 AHC 0.8764
230 M3E 0.8764
231 CTE 0.8762
232 NLA 0.8760
233 C82 0.8759
234 68A 0.8757
235 PPT 0.8757
236 I2E 0.8755
237 K82 0.8754
238 428 0.8753
239 4XV 0.8752
240 GC3 0.8748
241 GDL 0.8747
242 7ZL 0.8746
243 AM4 0.8745
244 TLM 0.8743
245 GJK 0.8743
246 CXH 0.8743
247 6FZ 0.8743
248 4CM 0.8743
249 8U3 0.8742
250 NOK 0.8737
251 BRH 0.8736
252 JND 0.8735
253 BZE 0.8735
254 H5B 0.8734
255 DC5 0.8732
256 KG1 0.8730
257 UNJ 0.8728
258 4Z1 0.8727
259 TT4 0.8727
260 CH9 0.8726
261 HHS 0.8726
262 GI3 0.8725
263 EMZ 0.8724
264 GP1 0.8724
265 2FX 0.8723
266 F1X 0.8722
267 0HN 0.8721
268 9ZE 0.8719
269 VXX 0.8719
270 JP2 0.8719
271 XCG 0.8719
272 S0W 0.8718
273 CKA 0.8717
274 GXD 0.8716
275 HA5 0.8715
276 4TP 0.8715
277 15A 0.8714
278 NFA 0.8714
279 4I8 0.8713
280 SHI 0.8710
281 D1Y 0.8710
282 PHE 0.8709
283 TYR 0.8708
284 DTY 0.8708
285 DUR 0.8708
286 GZ2 0.8707
287 4NZ 0.8706
288 2KU 0.8706
289 3PG 0.8705
290 HG3 0.8705
291 ENG 0.8705
292 4KL 0.8704
293 PFF 0.8704
294 S0G 0.8703
295 3B4 0.8700
296 Q04 0.8696
297 263 0.8695
298 LDP 0.8695
299 I59 0.8694
300 JF2 0.8693
301 JRB 0.8693
302 4XS 0.8693
303 GF4 0.8692
304 F12 0.8691
305 X0V 0.8690
306 TOH 0.8690
307 HFA 0.8689
308 NCV 0.8688
309 0HO 0.8687
310 JDN 0.8687
311 ONR 0.8686
312 A1Y 0.8686
313 SEP 0.8683
314 VNL 0.8683
315 5SP 0.8683
316 3DT 0.8683
317 9FE 0.8683
318 MZM 0.8681
319 UFO 0.8681
320 EV0 0.8680
321 DNF 0.8680
322 J0Z 0.8680
323 DX5 0.8678
324 FDR 0.8677
325 RVE 0.8677
326 1XA 0.8677
327 15N 0.8674
328 6NT 0.8673
329 CR1 0.8671
330 YIE 0.8671
331 QZ8 0.8671
332 MUK 0.8671
333 TSS 0.8670
334 PJW 0.8669
335 CUT 0.8667
336 KP6 0.8665
337 2ZM 0.8664
338 ZYQ 0.8664
339 EWG 0.8664
340 A9P 0.8664
341 TMG 0.8663
342 N9J 0.8663
343 YZM 0.8663
344 S0E 0.8663
345 HBI 0.8662
346 7I2 0.8662
347 BIO 0.8659
348 8W9 0.8658
349 AJD 0.8657
350 FWD 0.8656
351 PYU 0.8655
352 H35 0.8654
353 2JK 0.8654
354 HIC 0.8653
355 52C 0.8652
356 GI1 0.8651
357 2K8 0.8651
358 N2Z 0.8651
359 LEL 0.8650
360 UN1 0.8648
361 EQA 0.8647
362 L22 0.8646
363 BP3 0.8646
364 96R 0.8642
365 535 0.8641
366 JF1 0.8640
367 AM1 0.8639
368 AAN 0.8638
369 CSN 0.8638
370 AKG 0.8638
371 1L5 0.8635
372 JB8 0.8634
373 GDE 0.8633
374 DNA 0.8632
375 H7Y 0.8629
376 ENO 0.8629
377 HL4 0.8629
378 JAW 0.8628
379 CHQ 0.8627
380 NLQ 0.8627
381 8WT 0.8626
382 YIP 0.8626
383 3NY 0.8624
384 C2Y 0.8624
385 TYE 0.8623
386 QIV 0.8622
387 CWD 0.8622
388 DHY 0.8620
389 0JD 0.8616
390 KF5 0.8614
391 97T 0.8612
392 GWM 0.8612
393 96Z 0.8610
394 J9Q 0.8608
395 NDG 0.8605
396 A5E 0.8602
397 2LP 0.8602
398 J6W 0.8601
399 49O 0.8601
400 QSH 0.8600
401 C0H 0.8600
402 NIG 0.8600
403 HA6 0.8599
404 F40 0.8599
405 DEE 0.8598
406 4FH 0.8598
407 DXK 0.8597
408 4LW 0.8597
409 4NP 0.8596
410 1SS 0.8596
411 PH2 0.8593
412 ABI 0.8589
413 HBO 0.8589
414 A29 0.8588
415 ARG 0.8588
416 89J 0.8587
417 4NS 0.8587
418 UFV 0.8586
419 1BN 0.8586
420 0LH 0.8585
421 SRO 0.8582
422 YPN 0.8580
423 CPZ 0.8580
424 1PS 0.8580
425 M3P 0.8579
426 7MX 0.8578
427 SQ4 0.8576
428 692 0.8576
429 4WL 0.8576
430 ALX 0.8575
431 P4L 0.8574
432 HX4 0.8573
433 3C4 0.8573
434 2AL 0.8570
435 6NI 0.8566
436 TZM 0.8564
437 BNL 0.8564
438 H4B 0.8563
439 492 0.8561
440 8XL 0.8560
441 K80 0.8559
442 THU 0.8557
443 MUR 0.8555
444 E7S 0.8552
445 BGU 0.8552
446 MS9 0.8550
447 ROI 0.8539
448 GJP 0.8539
449 TYL 0.8536
450 HF2 0.8535
451 4BF 0.8535
452 7WR 0.8534
453 IFG 0.8528
454 DNC 0.8527
455 IWT 0.8522
456 TXW 0.8522
457 IWD 0.8518
458 2UZ 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3F81; Ligand: STT; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3f81.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 4WOH 4NP 40.9639
Pocket No.: 2; Query (leader) PDB : 3F81; Ligand: STT; 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: 3f81.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3F81; Ligand: STT; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 3f81.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4WOH 4NP 40.9639
Pocket No.: 4; Query (leader) PDB : 3F81; Ligand: STT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3f81.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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