Receptor
PDB id Resolution Class Description Source Keywords
4OJQ 2.25 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS3 HELICASE INHIBITO COMPLEX WITH FRAGMENT 1 [(5-BROMO-1H-INDOL-3-YL)ACETIC ACID HEPATITIS C VIRUS HEPATITIS ATPASE NTPASE NS3 HELICASE HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: INTEGRATED STRATEGIES FOR IDENTIFYING LEADS THAT TA NS3 HELICASE OF THE HEPATITIS C VIRUS. J.MED.CHEM. V. 57 2074 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2SX A:701;
 Valid;
 none;
 ic50 = 500 uM
254.08 C10 H8 Br N O2 c1cc2...
CA B:1002;
B:1001;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OKS 2.25 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS3 HELICASE INHIBITO COMPLEX WITH COMPOUND 19 [[6-(3,5-DIAMINOPHENYL)-1-(2-METHON ITROBENZYL)-1H-INDOL-3-YL]ACETIC ACID] HEPATITIS C VIRUS HEPATITIS ATPASE NTPASE NS3 HELICASE HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: INTEGRATED STRATEGIES FOR IDENTIFYING LEADS THAT TA NS3 HELICASE OF THE HEPATITIS C VIRUS. J.MED.CHEM. V. 57 2074 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
2 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
3 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
4 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
5 4OKS Kd = 33 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 5E4F - ALF ADP n/a n/a
2 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
3 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
4 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
5 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
6 4OKS Kd = 33 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5E4F - ALF ADP n/a n/a
2 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
3 3O8D - ADP BEF n/a n/a
4 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
5 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
6 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
7 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
8 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
9 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
10 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
11 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
12 4OKS Kd = 33 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2SX; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 2SX 1 1
2 2UD 0.7 0.852941
3 BB4 0.68 0.644444
4 MYI 0.566038 0.710526
5 IAC 0.509804 0.870968
Similar Ligands (3D)
Ligand no: 1; Ligand: 2SX; Similar ligands found: 374
No: Ligand Similarity coefficient
1 SRO 0.9626
2 NVU 0.9619
3 TSR 0.9598
4 IOS 0.9487
5 NLA 0.9454
6 MQB 0.9402
7 NPA 0.9328
8 XEN 0.9308
9 0LH 0.9280
10 M3Q 0.9279
11 57O 0.9270
12 BK9 0.9270
13 F52 0.9261
14 TSS 0.9249
15 ZON 0.9247
16 61M 0.9237
17 ARP 0.9234
18 FXH 0.9229
19 TQU 0.9229
20 MNP 0.9224
21 772 0.9223
22 9BF 0.9218
23 UAN 0.9216
24 7ZC 0.9209
25 M5H 0.9204
26 C2Y 0.9196
27 M6Z 0.9183
28 QMS 0.9177
29 APS 0.9173
30 TRP 0.9170
31 5WY 0.9167
32 2LY 0.9167
33 AC2 0.9165
34 4ME 0.9162
35 2ZQ 0.9154
36 5WU 0.9153
37 8GK 0.9152
38 ITW 0.9150
39 EOL 0.9146
40 1QP 0.9122
41 C9E 0.9122
42 8XL 0.9117
43 DNC 0.9116
44 9KH 0.9109
45 CSN 0.9107
46 OMD 0.9098
47 ICO 0.9092
48 HA7 0.9091
49 4KL 0.9089
50 QPR 0.9088
51 5RN 0.9081
52 I3A 0.9076
53 6DP 0.9072
54 5NE 0.9069
55 2O6 0.9067
56 DTR 0.9067
57 AEH 0.9067
58 MHK 0.9065
59 M0Q 0.9060
60 LZ2 0.9059
61 92P 0.9052
62 OA3 0.9046
63 9FE 0.9042
64 SBK 0.9038
65 7CT 0.9028
66 SR4 0.9028
67 7MX 0.9028
68 JYT 0.9026
69 5NS 0.9024
70 7HQ 0.9013
71 PDC 0.9010
72 7VS 0.9006
73 IOP 0.9006
74 7ZE 0.9004
75 23J 0.9003
76 790 0.9002
77 4OG 0.9002
78 3EB 0.9001
79 9UL 0.8996
80 HPT 0.8995
81 TTY 0.8994
82 HMQ 0.8993
83 M0W 0.8992
84 HQ9 0.8991
85 3N4 0.8990
86 N8Y 0.8988
87 AIN 0.8988
88 091 0.8982
89 8XQ 0.8978
90 HWH 0.8968
91 DBJ 0.8964
92 42C 0.8960
93 YSO 0.8960
94 OW7 0.8955
95 6BL 0.8954
96 DNF 0.8948
97 AKH 0.8947
98 I6G 0.8945
99 VXX 0.8945
100 0F9 0.8945
101 Q6T 0.8944
102 FLV 0.8941
103 5OF 0.8938
104 67X 0.8938
105 8VN 0.8938
106 DHY 0.8936
107 5WX 0.8933
108 ALN 0.8930
109 HLZ 0.8929
110 NBG 0.8921
111 2K8 0.8920
112 3MB 0.8918
113 IBM 0.8917
114 M2K 0.8916
115 M1E 0.8915
116 4VS 0.8914
117 4AV 0.8913
118 PD2 0.8912
119 9MG 0.8908
120 EXG 0.8908
121 512 0.8904
122 4A5 0.8904
123 EXR 0.8903
124 HNQ 0.8903
125 0W8 0.8902
126 VNL 0.8894
127 H7Y 0.8892
128 SAF 0.8892
129 4M4 0.8888
130 MBG 0.8888
131 G1P 0.8887
132 EV3 0.8882
133 ONR 0.8875
134 LZM 0.8874
135 CFA 0.8872
136 DTE 0.8871
137 OIA 0.8871
138 8U3 0.8869
139 1AL 0.8868
140 DHC 0.8866
141 OW4 0.8862
142 I59 0.8856
143 ZZ8 0.8856
144 JY2 0.8855
145 7WR 0.8854
146 V55 0.8854
147 DPZ 0.8853
148 E7R 0.8849
149 S24 0.8847
150 4TU 0.8842
151 42A 0.8840
152 GV9 0.8838
153 67Y 0.8838
154 6VD 0.8837
155 JYW 0.8835
156 RJY 0.8834
157 TVP 0.8832
158 4XV 0.8831
159 JXZ 0.8830
160 EYA 0.8830
161 X8D 0.8830
162 0JD 0.8829
163 2FY 0.8828
164 OA1 0.8827
165 7FF 0.8827
166 JTH 0.8827
167 QM1 0.8827
168 28S 0.8826
169 64C 0.8822
170 G3F 0.8822
171 FWB 0.8820
172 F12 0.8818
173 M1H 0.8817
174 B60 0.8816
175 AOJ 0.8816
176 HHT 0.8814
177 BCU 0.8811
178 BGC 0.8811
179 4XY 0.8810
180 M5N 0.8810
181 JKZ 0.8810
182 5RO 0.8809
183 5O5 0.8808
184 3R6 0.8808
185 3IB 0.8805
186 GOX 0.8804
187 H7S 0.8804
188 KBB 0.8802
189 JXW 0.8802
190 TOF 0.8800
191 EYY 0.8798
192 HLD 0.8798
193 5M0 0.8792
194 NID 0.8791
195 OVM 0.8790
196 APZ 0.8790
197 15L 0.8789
198 9FQ 0.8788
199 MAQ 0.8786
200 0FK 0.8786
201 28N 0.8785
202 226 0.8784
203 9TZ 0.8784
204 LTN 0.8781
205 5MK 0.8780
206 KFH 0.8779
207 9F8 0.8778
208 1X7 0.8778
209 INE 0.8778
210 R6T 0.8776
211 5RG 0.8776
212 1SS 0.8775
213 0P6 0.8773
214 FBG 0.8772
215 LGC 0.8772
216 2EC 0.8771
217 7NI 0.8770
218 GTQ 0.8769
219 0GZ 0.8768
220 YO5 0.8766
221 FLC 0.8765
222 KED 0.8763
223 LAO 0.8762
224 4HC 0.8759
225 6J9 0.8758
226 XQK 0.8757
227 CWS 0.8756
228 JR2 0.8755
229 KYA 0.8753
230 6HO 0.8753
231 5OB 0.8752
232 ONZ 0.8750
233 OTD 0.8750
234 ETV 0.8749
235 FK8 0.8746
236 4XS 0.8746
237 PRZ 0.8746
238 EY7 0.8743
239 I2E 0.8743
240 2KA 0.8741
241 DBX 0.8740
242 8S0 0.8737
243 8HC 0.8735
244 BZ3 0.8734
245 VYM 0.8734
246 8G0 0.8732
247 RXA 0.8732
248 PQ0 0.8728
249 54G 0.8728
250 K68 0.8728
251 EYM 0.8728
252 NDM 0.8727
253 MUA 0.8726
254 F0J 0.8726
255 NQ 0.8726
256 UNC 0.8725
257 YIH 0.8725
258 MWP 0.8724
259 2H5 0.8724
260 33S 0.8724
261 209 0.8722
262 HA5 0.8722
263 LNR 0.8721
264 GCS 0.8720
265 SXS 0.8717
266 KDO 0.8716
267 DEW 0.8716
268 GCB 0.8714
269 SBI 0.8714
270 C2U 0.8714
271 SHG 0.8714
272 8CM 0.8711
273 54X 0.8711
274 GDE 0.8710
275 8VE 0.8709
276 Z5P 0.8705
277 6XI 0.8702
278 KUF 0.8702
279 NAG 0.8702
280 MIG 0.8701
281 D07 0.8700
282 78U 0.8700
283 VK3 0.8699
284 XFE 0.8697
285 GTL 0.8696
286 M4E 0.8695
287 ASC 0.8695
288 LSA 0.8693
289 30G 0.8691
290 GCO 0.8689
291 ODO 0.8689
292 UFV 0.8689
293 TWB 0.8688
294 GAL 0.8687
295 2D3 0.8686
296 GSY 0.8686
297 OVP 0.8683
298 GLC 0.8683
299 96U 0.8681
300 MT8 0.8678
301 ALL 0.8676
302 UFO 0.8673
303 X6X 0.8672
304 CIT 0.8669
305 KGK 0.8666
306 BDP 0.8666
307 64E 0.8661
308 GTR 0.8660
309 7B3 0.8660
310 6R8 0.8658
311 GCU 0.8657
312 PH2 0.8655
313 R9S 0.8654
314 HQD 0.8654
315 S3C 0.8651
316 ESI 0.8649
317 MS9 0.8642
318 MS0 0.8638
319 AMG 0.8638
320 PRF 0.8638
321 ICT 0.8637
322 GA2 0.8637
323 L7T 0.8634
324 92K 0.8631
325 FE DB1 0.8630
326 2FG 0.8628
327 LIP 0.8626
328 HHR 0.8624
329 2LP 0.8623
330 GT0 0.8621
331 QNA 0.8619
332 GRX 0.8618
333 E7Z 0.8618
334 LDR 0.8618
335 NCD 0.8616
336 1GN 0.8614
337 ALE 0.8611
338 Q7A 0.8611
339 XDE 0.8611
340 PEY 0.8609
341 M1Q 0.8608
342 GNL 0.8607
343 J9W 0.8606
344 261 0.8606
345 IPT 0.8602
346 DHK 0.8602
347 RZH 0.8601
348 HCI 0.8600
349 173 0.8597
350 97T 0.8590
351 EYK 0.8590
352 CLU 0.8589
353 Q24 0.8586
354 EVA 0.8585
355 7I2 0.8582
356 2FD 0.8578
357 JFJ 0.8577
358 3DO 0.8574
359 JAK 0.8568
360 OHP 0.8567
361 39U 0.8560
362 SOR 0.8560
363 SHA 0.8559
364 EA1 0.8556
365 LLT 0.8549
366 52C 0.8545
367 FA6 0.8544
368 9UG 0.8544
369 GLA 0.8544
370 5XC 0.8539
371 PFB 0.8536
372 LYL 0.8533
373 DX3 0.8530
374 9LI 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OKS; Ligand: 2T9; 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: 4oks.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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