Receptor
PDB id Resolution Class Description Source Keywords
4N14 2.1 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF CDC20 AND APCIN COMPLEX HOMO SAPIENS CELL CYCLE MITOSIS SECURIN UBIQUITINATION WD40 CELL CYCCYCLE INHIBITOR COMPLEX
Ref.: SYNERGISTIC BLOCKADE OF MITOTIC EXIT BY TWO CHEMICA INHIBITORS OF THE APC/C. NATURE V. 514 646 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
WR7 A:501;
Valid;
none;
Ki = 23 uM
438.654 C13 H14 Cl3 N7 O4 Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N14 2.1 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF CDC20 AND APCIN COMPLEX HOMO SAPIENS CELL CYCLE MITOSIS SECURIN UBIQUITINATION WD40 CELL CYCCYCLE INHIBITOR COMPLEX
Ref.: SYNERGISTIC BLOCKADE OF MITOTIC EXIT BY TWO CHEMICA INHIBITORS OF THE APC/C. NATURE V. 514 646 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4N14 Ki = 23 uM WR7 C13 H14 Cl3 N7 O4 Cc1ncc(n1C....
70% 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 4N14 Ki = 23 uM WR7 C13 H14 Cl3 N7 O4 Cc1ncc(n1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4N14 Ki = 23 uM WR7 C13 H14 Cl3 N7 O4 Cc1ncc(n1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WR7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 WR7 1 1
2 1VQ 0.4 0.711111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4N14; Ligand: WR7; Similar sites found: 252
This union binding pocket(no: 1) in the query (biounit: 4n14.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2P3C 3TL 0.02346 0.40007 None
2 3RE4 TO1 0.003855 0.44838 1.16279
3 4GCZ FMN 0.002097 0.44741 1.27389
4 3TDV GDP 0.01672 0.41331 1.30719
5 4QCK ASD 0.00142 0.46198 1.59236
6 4U0I 0LI 0.0189 0.42313 1.59236
7 3PQB VGP 0.01997 0.4174 1.59236
8 4NFN 2KC 0.01246 0.40074 1.61812
9 5MJA 7O3 0.01578 0.4028 1.63934
10 4JD3 PLM 0.01695 0.42025 1.91083
11 4JD3 COA 0.01643 0.42025 1.91083
12 4BTK DTQ 0.01024 0.41155 1.91083
13 1M0W ANP 0.01548 0.40518 1.91083
14 5A5W GUO 0.02302 0.40183 1.97628
15 5TO8 7FM 0.02397 0.4336 2.12766
16 2Z77 NCA 0.001289 0.45071 2.15827
17 4WQM FAD 0.001589 0.46183 2.2293
18 2V95 HCY 0.0009434 0.45222 2.2293
19 5BV3 M7G 0.00583 0.43421 2.2293
20 1E4E ADP 0.007209 0.42637 2.2293
21 2Q4H AMP 0.04571 0.4028 2.2293
22 3AB4 THR 0.009272 0.41134 2.24719
23 3HAV ATP 0.004432 0.45628 2.34114
24 2XMY CDK 0.008698 0.44358 2.34899
25 2B3D FAD 0.01313 0.41559 2.45098
26 3KA2 2NC 0.03351 0.40044 2.46305
27 4NBT NAD 0.03487 0.40204 2.5
28 2VDY HCY 0.001293 0.44592 2.54777
29 4YRD 3IT 0.0007323 0.43747 2.54777
30 1FQ5 0GM 0.01061 0.42627 2.54777
31 1QZY TDE 0.0083 0.42593 2.54777
32 3HMO STU 0.01568 0.42173 2.54777
33 1SZ0 M6P 0.003244 0.41468 2.54777
34 2Q8C AKG 0.006737 0.41442 2.54777
35 2NLI LAC 0.02664 0.41167 2.54777
36 2NLI FMN 0.02657 0.4109 2.54777
37 4BG4 ADP 0.01155 0.40536 2.54777
38 2RFY CBI 0.01287 0.40433 2.54777
39 1Y0G 8PP 0.02572 0.42024 2.6178
40 3OVR 5SP 0.003918 0.4401 2.63158
41 4IAE 1DX 0.01057 0.42356 2.6455
42 2R40 20E 0.02551 0.40349 2.6616
43 3L8G GMB 0.008926 0.40979 2.6738
44 2X4Z X4Z 0.03712 0.42014 2.7027
45 2QZT PLM 0.01533 0.41221 2.7027
46 5W8V 9YP 0.007687 0.42652 2.7907
47 4O1P ANP 0.02034 0.41822 2.86624
48 4C2C ALA VAL PRO ALA 0.0143 0.41769 2.86624
49 3OZV FAD 0.0272 0.41208 2.86624
50 2ZYI STE 0.03178 0.40942 2.86624
51 3S6X SIA GAL BGC 0.01842 0.40733 2.86624
52 1OBD ATP 0.005432 0.437 2.94118
53 4OSP NAP 0.006387 0.42806 3.04183
54 4OSP 2V4 0.007138 0.40104 3.04183
55 3N3T C2E 0.02954 0.41967 3.06122
56 4IEN COA 0.04307 0.40271 3.06748
57 1SR7 MOF 0.0162 0.41668 3.0888
58 3SI2 PBD 0.01157 0.42026 3.18471
59 4JB1 FAD 0.03448 0.40274 3.18471
60 4CZG QH3 0.02692 0.40142 3.18471
61 4XQM MAN 0.002191 0.42334 3.19149
62 1HG4 LPP 0.03977 0.40066 3.22581
63 4G6I RS3 0.008324 0.44517 3.33333
64 4X9M FAD 0.04402 0.40082 3.34928
65 5I8T LAC 0.005492 0.42241 3.35196
66 2OZE AGS 0.0172 0.41553 3.3557
67 1F28 F89 0.02347 0.41105 3.367
68 4EES FMN 0.002173 0.44391 3.47826
69 4QA8 PJZ 0.007916 0.43756 3.49345
70 1V5F FAD 0.007312 0.4645 3.50318
71 4UHL VFV 0.01081 0.43844 3.50318
72 3G6K FAD 0.009643 0.42763 3.50318
73 3G6K POP 0.009206 0.42763 3.50318
74 1OLM VTQ 0.02642 0.4189 3.50318
75 2R5V HHH 0.007686 0.41718 3.50318
76 3VHE 42Q 0.02488 0.41184 3.50318
77 4ASE AV9 0.02624 0.41168 3.50318
78 3OA2 NAD 0.01986 0.40815 3.50318
79 1KIJ NOV 0.03106 0.40161 3.50318
80 3WCS MAN NAG GAL 0.009485 0.41056 3.54331
81 2WCJ M21 0.00466 0.43139 3.5461
82 5K21 6QF 0.01667 0.40362 3.5461
83 4C0C WVH 0.001318 0.48474 3.82166
84 1F0X FAD 0.01557 0.43659 3.82166
85 1KBI PYR 0.01118 0.42996 3.82166
86 4PZ6 GMP 0.005197 0.42037 3.82166
87 3EPO MP5 0.01788 0.41644 3.82166
88 3AMN CBK 0.02419 0.41536 3.82166
89 3BEO UD1 0.03123 0.40432 3.82166
90 2ZAT NAP 0.04468 0.40672 3.84615
91 2PZ8 APC 0.04674 0.40694 3.87324
92 2Z6C FMN 0.001364 0.46461 3.87597
93 1USF FMN 0.006016 0.42521 3.93258
94 1USF NAP 0.006977 0.42521 3.93258
95 4OMJ 2TX 0.02887 0.4211 3.95683
96 3GGU 017 0.01635 0.40663 4.0404
97 2YG2 S1P 0.001899 0.46091 4.06977
98 4B9K TG0 0.0007525 0.45848 4.12371
99 4W9F 3JU 0.0006513 0.45795 4.12371
100 4W9H 3JF 0.0009014 0.45651 4.12371
101 2XK9 XK9 0.02866 0.42827 4.14013
102 2ZPA ACO 0.02131 0.41723 4.14013
103 2OAZ I96 0.01418 0.41138 4.14013
104 1VBH PEP 0.0312 0.40443 4.14013
105 2GJ3 FAD 0.03661 0.40332 4.16667
106 1DTP APU 0.008209 0.41533 4.21053
107 2Q2V NAD 0.04291 0.40532 4.31373
108 3BL7 DD1 0.009311 0.40589 4.31894
109 1S7N COA 0.01855 0.40208 4.3956
110 4BKJ STI 0.02654 0.40434 4.44444
111 3MHA Z69 0.006027 0.43602 4.4586
112 4GU5 FAD 0.03434 0.41868 4.4586
113 3NYC FAD 0.04544 0.41234 4.4586
114 1Q2E MGL SGC GLC GLC 0.008708 0.40987 4.4586
115 1ZHX HC3 0.01819 0.40865 4.4586
116 2B9W FAD 0.02772 0.42828 4.48113
117 1SG4 CO8 0.003934 0.4525 4.61538
118 3CM2 X23 0.006195 0.41202 4.61538
119 1C5C TK4 0.001408 0.4428 4.65116
120 3T50 FMN 0.005376 0.41365 4.6875
121 1F9A ATP 0.02598 0.40709 4.7619
122 3D91 REM 0.04158 0.42802 4.77707
123 4NKW PLO 0.006375 0.42802 4.77707
124 1EWF PC1 0.01414 0.41631 4.77707
125 3BJC WAN 0.01254 0.40009 4.77707
126 2ZSC BTN 0.002681 0.42991 4.96454
127 1IGJ DGX 0.004485 0.42409 5.02283
128 4YHO 4CC 0.007637 0.42154 5.02283
129 2QX0 APC 0.002734 0.45341 5.03145
130 2DDQ HRB 0.004482 0.42459 5.04587
131 3CRZ NAP 0.02101 0.40942 5.05837
132 3CRZ FAD 0.01233 0.40859 5.05837
133 4OCX MT1 0.001802 0.44721 5.09259
134 5EOB 5QQ 0.03598 0.40408 5.09554
135 1MI3 NAD 0.04223 0.40173 5.09554
136 1NX0 ALA LYS ALA ILE ALA 0.002879 0.43038 5.20231
137 4REI 3MV 0.002361 0.43116 5.29801
138 5J75 6GQ 0.01628 0.40569 5.30303
139 1PZO CBT 0.0108 0.44099 5.32319
140 2JIG PD2 0.004962 0.42471 5.35714
141 154L NAG NAG NAG 0.02792 0.4092 5.40541
142 4Q4K FMN 0.007565 0.44745 5.41401
143 1XKD NAP 0.02156 0.41657 5.41401
144 3W9Z FMN 0.01331 0.4102 5.41401
145 3ACC 5GP 0.01101 0.41812 5.52486
146 3FUU ADN 0.02749 0.40052 5.53506
147 2E27 AB0 0.001394 0.46288 5.55556
148 4MNS 2AX 0.03554 0.4145 5.66038
149 4N7C AEF 0.01174 0.40846 5.68182
150 4R38 RBF 0.005438 0.42384 5.71429
151 2HGS ADP 0.001161 0.48264 5.73248
152 1PN0 IPH 0.008109 0.46741 5.73248
153 1PN0 FAD 0.008213 0.46606 5.73248
154 1RYI FAD 0.02346 0.4237 5.73248
155 1DRY AAG 0.0245 0.40742 5.73248
156 5MBC FMN 0.003047 0.42731 6.05096
157 3TY5 ATP 0.01127 0.41537 6.05096
158 5FJN BE2 0.01163 0.44092 6.14035
159 5FJN FAD 0.01058 0.44092 6.14035
160 3R5Z F42 0.02985 0.41607 6.2069
161 3SAO NKN 0.0004064 0.50442 6.25
162 2IUW AKG 0.004894 0.40257 6.30252
163 5CUQ NSC 0.01487 0.42659 6.36704
164 2XN3 ID8 0.0003657 0.473 6.36943
165 2XN5 FUN 0.0005864 0.47192 6.36943
166 2QPU QPS 0.000934 0.44293 6.36943
167 2QPU QPU 0.00159 0.43208 6.36943
168 4U03 TLL 0.02871 0.42237 6.36943
169 3PBB PBD 0.01665 0.42044 6.36943
170 2V92 AMP 0.04476 0.40915 6.36943
171 2V92 ATP 0.04725 0.40915 6.36943
172 3DLS ADP 0.02403 0.40266 6.36943
173 4RI1 ACO 0.01286 0.40767 6.45161
174 3IS2 FAD 0.002009 0.45983 6.49351
175 4HMX FMN 0.004437 0.42354 6.51163
176 1VM6 NAD 0.03071 0.40349 6.57895
177 2XEM SSV 0.007148 0.40117 6.66667
178 3D72 FAD 0.002171 0.46121 6.71141
179 3RGA LSB 0.002362 0.45034 6.71378
180 3NW7 LGV 0.0398 0.41276 6.84039
181 4WW7 AMP 0.005293 0.44278 6.89655
182 1EP2 ORO 0.0357 0.42221 6.89655
183 1EP2 FMN 0.02821 0.42221 6.89655
184 3BW2 FMN 0.01792 0.43054 7.00637
185 5CEO 50D 0.004621 0.42818 7.00637
186 5DBX ANP 0.01247 0.41894 7.00637
187 2H7C SIA 0.009765 0.40611 7.00637
188 3RI1 3RH 0.02713 0.41238 7.02875
189 1BC5 SAH 0.01741 0.41817 7.0632
190 4OLT GCS GCS GCS GCS GCS GCS 0.01074 0.43023 7.25806
191 3GGF GVD 0.006919 0.419 7.30897
192 2F57 23D 0.01235 0.40897 7.32484
193 4AZT LY2 0.02052 0.40623 7.32484
194 2FPU HSO 0.01091 0.41202 7.38636
195 4BI7 PGA 0.00818 0.40668 7.393
196 5I0U DCY 0.001 0.46649 7.5
197 3E2M E2M 0.02812 0.40397 7.56757
198 5LXC 7AA 0.01216 0.41478 7.64331
199 3ANP DCC 0.01653 0.41121 7.84314
200 4TWL ASC 0.01145 0.40797 8.13008
201 4ZSI GLP 0.0007756 0.4701 8.18713
202 4ZSI 4R1 0.002528 0.45505 8.18713
203 1O7N IND 0.007696 0.4211 8.24742
204 5G5G FAD 0.02468 0.40734 8.28025
205 1BB6 UMG 0.01654 0.40089 8.52713
206 5A3T MMK 0.0159 0.43307 8.59873
207 1ODM ASV 0.0137 0.40119 8.59873
208 2OVD DAO 0.01027 0.41898 8.79121
209 1JGL EST 0.008159 0.43215 8.9172
210 1EK6 UPG 0.03815 0.42341 8.9172
211 4FG8 ATP 0.01034 0.41964 8.9172
212 1SQF SAM 0.01474 0.40039 8.9172
213 1FK8 NAD 0.01624 0.40823 8.94942
214 2KCE D16 0.04556 0.40566 9.09091
215 2Z6D FMN 0.003815 0.42465 9.23077
216 3P7N FMN 0.002136 0.44746 9.30233
217 5KWY C3S 0.0005176 0.49639 9.31174
218 1AL8 DHP 0.0248 0.40872 9.47075
219 1AL8 FMN 0.02307 0.40486 9.47075
220 1CM8 ANP 0.004395 0.4411 9.55414
221 1UA4 GLC 0.004624 0.40932 9.55414
222 1UA4 BGC 0.004624 0.40932 9.55414
223 1X0P FAD 0.001995 0.44365 9.79021
224 1Y9Q MED 0.003252 0.42305 9.89583
225 3AFH GSU 0.02797 0.41063 10.1911
226 2YW2 ATP 0.02639 0.4113 10.5096
227 3H7J PPY 0.0009694 0.49459 10.6996
228 5FII PHE 0.0175 0.40194 10.7843
229 5H5J FAD 0.002435 0.4411 11.3402
230 2OBF F83 0.01516 0.41063 11.7647
231 4HIA FMN 0.01031 0.43362 11.9318
232 2QQ0 ANP 0.03022 0.40592 11.9565
233 2QQ0 THM 0.02771 0.40592 11.9565
234 4BKS X6C 0.0004905 0.46271 12.5
235 3MTX PGT 0.01976 0.42549 12.5828
236 1U7Z PMT 0.03637 0.41851 12.8319
237 1YZN GNP 0.03597 0.40228 12.973
238 5W4W 9WG 0.009812 0.42333 13.2931
239 1L6O SER LEU LYS LEU MET THR THR VAL 0.005778 0.43049 13.6842
240 1MID LAP 0.01865 0.40127 14.2857
241 3TN7 NJP 0.02223 0.40803 14.3969
242 1AE1 NAP 0.02769 0.41387 14.652
243 3ZW2 GAL FUC 0.008134 0.41121 14.9425
244 5DXI TRE 0.006727 0.42965 15.2318
245 1LSZ NDG NAG NAG NAG 0.007615 0.40428 15.6463
246 4M20 COA 0.02517 0.40192 15.748
247 3DAK ANP 0.03596 0.4003 16.2069
248 2BKK ADP 0.001581 0.4571 16.568
249 3JRS A8S 0.001829 0.46713 16.8269
250 3KDJ A8S 0.001059 0.4823 17.3267
251 3KUD GDP 0.02222 0.41318 18.0723
252 2Q8E OGA 0.006079 0.42174 31.25
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