Receptor
PDB id Resolution Class Description Source Keywords
4BQX 1.79 Å EC: 1.14.11.29 HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH MN(II [(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE (IOX3 HOMO SAPIENS OXIDOREDUCTASE 2-OXOGLUTARATE DIOXYGENASE EGLN OXYGENASEBINDING TRANSCRIPTION DSBH FACIAL TRIAD ASPARAGINYL/ ASHYDROXYLASE TRANSCRIPTION AND EPIGENETIC REGULATION SIGNADEVELOPMENT CELL STRUCTURE ARD BETA-HYDROXYLATION TRANSACTIVATOR/INHIBITOR S-NITROSYLATION
Ref.: SELECTIVE SMALL MOLECULE PROBES FOR THE HYPOXIA IND FACTOR (HIF) PROLYL HYDROXYLASES. ACS CHEM. BIOL. V. 8 1488 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:501;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
UN9 A:601;
Valid;
none;
submit data
280.664 C12 H9 Cl N2 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6NMQ 1.58 Å EC: 1.14.11.29 HYPOXIA-INDUCIBLE FACTOR (HIF) PROLYL HYDROXYLASE 2 (PHD2) I WITH THE CARBOXAMIDE ANALOG JNJ43058171 HOMO SAPIENS PHD2 HYPOXIA-INDUCIBLE FACTOR PROLYL HYDROXYLASE IRON-CONTENZYME CINNOLINE OXIDOREDUCTASE
Ref.: BEYOND TRADITIONAL STRUCTURE-BASED DRUG DESIGN: THE IRON COMPLEXATION, STRAIN, AND WATER IN THE BINDING INHIBITORS FOR HYPOXIA-INDUCIBLE FACTOR PROLYL HYDR 2. ACS OMEGA V. 4 6703 2019
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6QGV ic50 = 0.127 uM J2H C30 H28 N6 O2 Cc1cccnc1C....
2 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
3 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
4 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 6NMQ ic50 = 0.00000001 M KU1 C11 H9 N3 O4 c1ccc2c(c1....
6 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
7 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
9 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 6YW0 - 2JP C13 H12 N2 O3 c1ccc2cnc(....
11 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
12 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
13 5OX6 ic50 = 0.029 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
14 6YVZ - PW8 C13 H11 Br N2 O3 c1cc2cnc(c....
15 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
17 6YVW - PW5 C11 H13 Br N2 O3 Cc1cc(nc(c....
18 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
19 6ST3 ic50 = 0.256 uM LUW C21 H17 N5 O3 c1ccc(cc1)....
20 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
21 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
22 6YVX - 2JP C13 H12 N2 O3 c1ccc2cnc(....
23 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
24 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
25 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
26 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
70% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6QGV ic50 = 0.127 uM J2H C30 H28 N6 O2 Cc1cccnc1C....
2 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
3 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
4 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 6NMQ ic50 = 0.00000001 M KU1 C11 H9 N3 O4 c1ccc2c(c1....
6 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
7 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
9 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 6YW0 - 2JP C13 H12 N2 O3 c1ccc2cnc(....
11 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
12 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
13 5OX6 ic50 = 0.029 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
14 6YVZ - PW8 C13 H11 Br N2 O3 c1cc2cnc(c....
15 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
17 6YVW - PW5 C11 H13 Br N2 O3 Cc1cc(nc(c....
18 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
19 6ST3 ic50 = 0.256 uM LUW C21 H17 N5 O3 c1ccc(cc1)....
20 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
21 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
22 6YVX - 2JP C13 H12 N2 O3 c1ccc2cnc(....
23 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
24 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
25 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
26 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
27 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6QGV ic50 = 0.127 uM J2H C30 H28 N6 O2 Cc1cccnc1C....
2 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
3 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
4 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 6NMQ ic50 = 0.00000001 M KU1 C11 H9 N3 O4 c1ccc2c(c1....
6 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
7 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
9 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 6YW0 - 2JP C13 H12 N2 O3 c1ccc2cnc(....
11 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
12 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
13 5OX6 ic50 = 0.029 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
14 6YVZ - PW8 C13 H11 Br N2 O3 c1cc2cnc(c....
15 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
17 6YVW - PW5 C11 H13 Br N2 O3 Cc1cc(nc(c....
18 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
19 6ST3 ic50 = 0.256 uM LUW C21 H17 N5 O3 c1ccc(cc1)....
20 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
21 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
22 6YVX - 2JP C13 H12 N2 O3 c1ccc2cnc(....
23 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
24 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
25 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
26 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
27 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UN9; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 UN9 1 1
2 FNT 0.590164 0.87037
3 8NN 0.4625 0.830508
4 93W 0.4625 0.830508
5 MD6 0.433333 0.830189
6 4HG 0.432836 0.925926
7 8HO 0.417722 0.854545
Similar Ligands (3D)
Ligand no: 1; Ligand: UN9; Similar ligands found: 405
No: Ligand Similarity coefficient
1 KU1 0.9742
2 QNM 0.9564
3 B2E 0.9344
4 AQN 0.9322
5 RKY 0.9294
6 SJK 0.9278
7 0J2 0.9276
8 YE7 0.9275
9 P83 0.9256
10 C0V 0.9246
11 18E 0.9217
12 20D 0.9189
13 BXS 0.9178
14 1V8 0.9176
15 1V1 0.9171
16 68C 0.9157
17 A73 0.9146
18 MN QAY 0.9144
19 5M2 0.9138
20 97K 0.9123
21 EY2 0.9120
22 A63 0.9115
23 3WL 0.9113
24 KMP 0.9104
25 YEX 0.9100
26 DFL 0.9091
27 RHN 0.9086
28 1EL 0.9085
29 4ZF 0.9083
30 AGI 0.9083
31 2WU 0.9079
32 5WT 0.9076
33 T5J 0.9075
34 X8E 0.9074
35 3G3 0.9070
36 88X 0.9067
37 R4E 0.9057
38 CX5 0.9049
39 25F 0.9049
40 6BK 0.9048
41 Z17 0.9038
42 YE6 0.9037
43 FSU 0.9035
44 S98 0.9030
45 O9Z 0.9024
46 8M5 0.9021
47 PMM 0.9021
48 272 0.9019
49 MRI 0.9011
50 O9T 0.9009
51 NEU 0.9007
52 LIG 0.9004
53 OAL 0.9002
54 7PJ 0.9002
55 HA6 0.9001
56 2JP 0.9000
57 5C1 0.8999
58 27F 0.8999
59 X0T 0.8996
60 1CE 0.8995
61 WDW 0.8993
62 7L4 0.8992
63 57D 0.8991
64 HRD 0.8990
65 A05 0.8990
66 JRO 0.8988
67 22T 0.8986
68 E92 0.8985
69 1UZ 0.8984
70 WLH 0.8981
71 O82 0.8979
72 NOM 0.8978
73 B21 0.8976
74 SZ5 0.8974
75 IKY 0.8974
76 5XL 0.8971
77 Z25 0.8970
78 CHQ 0.8968
79 E9L 0.8967
80 ELH 0.8965
81 Q2S 0.8964
82 34L 0.8961
83 ALJ 0.8960
84 Q7U 0.8959
85 4AU 0.8958
86 CDJ 0.8957
87 08C 0.8955
88 GEN 0.8955
89 3F4 0.8954
90 M3W 0.8953
91 MUX 0.8952
92 RGK 0.8949
93 KLV 0.8949
94 SCE 0.8949
95 TCR 0.8946
96 GJW 0.8945
97 AP6 0.8939
98 TVC 0.8939
99 M1D 0.8939
100 H2W 0.8938
101 HRM 0.8934
102 ESJ 0.8931
103 1V4 0.8931
104 856 0.8930
105 ADL 0.8928
106 IXG 0.8922
107 7PS 0.8922
108 Q0K 0.8922
109 L07 0.8920
110 VT3 0.8919
111 NKI 0.8917
112 6QT 0.8916
113 5WW 0.8915
114 W8L 0.8913
115 WG8 0.8912
116 1V0 0.8907
117 IDZ 0.8902
118 9X0 0.8901
119 0DJ 0.8901
120 AJG 0.8900
121 JVD 0.8899
122 H0V 0.8899
123 1AJ 0.8899
124 Q92 0.8899
125 EAJ 0.8898
126 AO 0.8896
127 DX6 0.8893
128 2JX 0.8892
129 A64 0.8888
130 D80 0.8886
131 J1K 0.8886
132 4JV 0.8885
133 1UT 0.8883
134 IXM 0.8883
135 5WS 0.8882
136 C09 0.8881
137 4UM 0.8880
138 PNX 0.8880
139 1R5 0.8878
140 D87 0.8878
141 GNV 0.8877
142 35K 0.8876
143 HBI 0.8875
144 SU9 0.8874
145 57U 0.8874
146 KCH 0.8874
147 8Y7 0.8873
148 NZ4 0.8871
149 5XM 0.8871
150 BUX 0.8870
151 JF8 0.8863
152 DFV 0.8863
153 LU2 0.8863
154 P4L 0.8854
155 AV6 0.8853
156 HMZ 0.8853
157 TQ1 0.8851
158 MYU 0.8851
159 2LW 0.8850
160 F40 0.8849
161 NAR 0.8849
162 1DR 0.8848
163 EMO 0.8846
164 QUG 0.8845
165 CG 0.8845
166 SDN 0.8844
167 9XZ 0.8843
168 DX2 0.8843
169 1V3 0.8842
170 MQS 0.8841
171 BBY 0.8840
172 PW5 0.8840
173 1UR 0.8840
174 RPN 0.8840
175 E6Q 0.8838
176 1FE 0.8836
177 GI2 0.8835
178 HH6 0.8834
179 OAQ 0.8834
180 1SF 0.8834
181 DT7 0.8828
182 QUE 0.8827
183 9KZ 0.8827
184 CUE 0.8827
185 91F 0.8821
186 DX7 0.8820
187 AH3 0.8818
188 0RU 0.8817
189 1XS 0.8816
190 Q9T 0.8812
191 NU3 0.8811
192 AZN 0.8810
193 7DE 0.8809
194 0SX 0.8808
195 HUL 0.8808
196 IQW 0.8806
197 FCD 0.8805
198 FX5 0.8805
199 CX4 0.8804
200 ZEA 0.8804
201 9ME 0.8803
202 NEO 0.8798
203 5VU 0.8797
204 PRL 0.8797
205 E3U 0.8797
206 39Z 0.8796
207 Z3R 0.8794
208 TYP 0.8794
209 K74 0.8793
210 H35 0.8793
211 H4B 0.8792
212 6JM 0.8792
213 EMU 0.8792
214 4NR 0.8791
215 52F 0.8787
216 F91 0.8786
217 NRA 0.8786
218 GVI 0.8784
219 BHF 0.8783
220 6JP 0.8781
221 Q5M 0.8781
222 122 0.8781
223 YZ9 0.8780
224 2GQ 0.8778
225 121 0.8775
226 K7H 0.8774
227 5NN 0.8774
228 27M 0.8774
229 6DQ 0.8772
230 M01 0.8771
231 V13 0.8770
232 LUM 0.8770
233 E1K 0.8770
234 4CN 0.8767
235 DX8 0.8767
236 3GX 0.8765
237 SGW 0.8764
238 B7H 0.8764
239 5HG 0.8763
240 9OF 0.8762
241 2QU 0.8762
242 FC2 0.8762
243 M9K 0.8758
244 5XK 0.8756
245 28A 0.8756
246 U4J 0.8755
247 NAL 0.8753
248 6DH 0.8750
249 120 0.8750
250 5E1 0.8748
251 F36 0.8748
252 CC6 0.8747
253 801 0.8747
254 OSY 0.8746
255 1HR 0.8745
256 64F 0.8745
257 ZW2 0.8743
258 3N0 0.8740
259 4YE 0.8739
260 BMZ 0.8738
261 T21 0.8737
262 M3F 0.8736
263 CZ0 0.8736
264 H2B 0.8732
265 FSE 0.8731
266 8SK 0.8731
267 NFZ 0.8731
268 CDY 0.8730
269 BL7 0.8728
270 5PK 0.8726
271 6JO 0.8725
272 7EH 0.8724
273 O53 0.8724
274 3D3 0.8724
275 BIO 0.8724
276 BIT 0.8722
277 5ZM 0.8720
278 D26 0.8718
279 47X 0.8717
280 NYJ 0.8717
281 AUV 0.8714
282 A8D 0.8712
283 D64 0.8711
284 3JC 0.8710
285 MQR 0.8710
286 5YA 0.8709
287 D1Y 0.8708
288 5R9 0.8706
289 D25 0.8702
290 ZRL 0.8701
291 IQZ 0.8701
292 9CE 0.8701
293 ALR 0.8700
294 BC3 0.8698
295 AC2 0.8696
296 0UL 0.8696
297 OLU 0.8692
298 GF7 0.8692
299 19E 0.8691
300 0RY 0.8691
301 1HP 0.8690
302 MBT 0.8690
303 3WK 0.8689
304 AV4 0.8689
305 517 0.8684
306 TRP 0.8684
307 DXK 0.8682
308 XEV 0.8681
309 D5F 0.8681
310 PIQ 0.8680
311 OUA 0.8679
312 LP8 0.8678
313 P34 0.8678
314 AJ1 0.8676
315 HC8 0.8674
316 3AD 0.8665
317 X8I 0.8665
318 EST 0.8665
319 BBP 0.8665
320 3TI 0.8663
321 EQU 0.8663
322 797 0.8662
323 L3L 0.8660
324 OUG 0.8659
325 BRY 0.8659
326 CX6 0.8658
327 NPS 0.8657
328 GNJ 0.8656
329 124 0.8656
330 0MB 0.8656
331 J8D 0.8656
332 90G 0.8655
333 4YF 0.8647
334 JTF 0.8646
335 B5A 0.8642
336 CR4 0.8642
337 4P9 0.8639
338 5ER 0.8639
339 7A9 0.8638
340 K8W 0.8636
341 GZV 0.8635
342 NVS 0.8634
343 SQM 0.8633
344 SJR 0.8631
345 NPX 0.8630
346 40N 0.8628
347 BJ4 0.8626
348 D9Z 0.8624
349 UAY 0.8623
350 3JN 0.8620
351 AX1 0.8619
352 LI7 0.8619
353 5E2 0.8618
354 245 0.8617
355 FE5 0.8617
356 BL4 0.8617
357 2QV 0.8616
358 9MK 0.8615
359 MT6 0.8614
360 5KN 0.8613
361 103 0.8613
362 3SU 0.8613
363 HZ8 0.8612
364 29F 0.8612
365 FLF 0.8610
366 6FX 0.8607
367 D8Q 0.8606
368 UQ1 0.8605
369 QEI 0.8605
370 AH9 0.8604
371 WA2 0.8603
372 2UD 0.8600
373 LZ7 0.8600
374 MYC 0.8595
375 BL6 0.8594
376 EAA 0.8592
377 9JT 0.8592
378 RF2 0.8590
379 Y3L 0.8588
380 FF2 0.8588
381 06R 0.8579
382 5V7 0.8577
383 8G6 0.8575
384 4UB 0.8575
385 LMZ 0.8572
386 A9B 0.8571
387 BDI 0.8571
388 0HZ 0.8570
389 UMP 0.8570
390 7Z5 0.8569
391 4AB 0.8566
392 JYN 0.8566
393 64E 0.8561
394 NIF 0.8559
395 ZRK 0.8557
396 JP2 0.8556
397 STV 0.8549
398 27K 0.8544
399 UN3 0.8543
400 78P 0.8540
401 S7P 0.8538
402 MFR 0.8532
403 2J1 0.8529
404 01I 0.8519
405 2JK 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6NMQ; Ligand: KU1; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 6nmq.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6KUN AKG 4.69484
2 6KUN AKG 4.69484
3 6TTN OGA 5.6338
4 4J25 OGA 38.9671
5 4J25 OGA 38.9671
APoc FAQ
Feedback