Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:401;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+2...
KU1 A:402;
 Valid;
 none;
 ic50 = 0.00000001 M
247.207 C11 H9 N3 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: KU1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KU1 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: KU1; Similar ligands found: 366
No: Ligand Similarity coefficient
1 UN9 0.9742
2 4HG 0.9739
3 FNT 0.9537
4 RKY 0.9397
5 QNM 0.9384
6 AQN 0.9348
7 C0V 0.9343
8 SJK 0.9272
9 BXS 0.9264
10 B2E 0.9256
11 J1K 0.9212
12 68C 0.9187
13 5M2 0.9186
14 E92 0.9171
15 52F 0.9136
16 LIG 0.9116
17 RPN 0.9115
18 2JP 0.9091
19 ADL 0.9083
20 WDW 0.9081
21 3WL 0.9070
22 Q92 0.9064
23 JVD 0.9042
24 1CE 0.9038
25 TVC 0.9037
26 L07 0.9037
27 Q2S 0.9032
28 A05 0.9032
29 PMM 0.9028
30 856 0.9028
31 ESJ 0.9027
32 3G3 0.9025
33 HMZ 0.9023
34 OAL 0.9022
35 YE7 0.9021
36 MN QAY 0.9020
37 4AU 0.9016
38 EYY 0.9015
39 4ZF 0.9008
40 K7H 0.9006
41 22T 0.8999
42 35K 0.8998
43 D25 0.8993
44 K3D 0.8972
45 2LW 0.8970
46 GEN 0.8958
47 6DH 0.8956
48 9ME 0.8955
49 00G 0.8952
50 TVZ 0.8952
51 1AJ 0.8952
52 TCR 0.8952
53 Z3R 0.8951
54 RYJ 0.8950
55 AJG 0.8948
56 YZ9 0.8947
57 BBP 0.8946
58 90G 0.8942
59 U4J 0.8942
60 AO 0.8940
61 ZW2 0.8938
62 RHN 0.8937
63 20D 0.8933
64 272 0.8931
65 4UM 0.8928
66 OQR 0.8927
67 WLH 0.8924
68 AP6 0.8924
69 DX6 0.8923
70 4CN 0.8915
71 CR4 0.8915
72 0MB 0.8910
73 1SF 0.8909
74 9KZ 0.8909
75 SDN 0.8908
76 6DQ 0.8908
77 1Q1 0.8905
78 HRM 0.8903
79 K4T 0.8901
80 D26 0.8900
81 H0V 0.8898
82 KMP 0.8895
83 0SX 0.8894
84 HH6 0.8894
85 1V1 0.8893
86 Z25 0.8890
87 NEO 0.8890
88 1V4 0.8883
89 ZEA 0.8880
90 RSV 0.8880
91 1DR 0.8880
92 122 0.8880
93 OLU 0.8879
94 5VU 0.8878
95 5XL 0.8877
96 1HP 0.8876
97 F91 0.8875
98 1R5 0.8875
99 DX2 0.8874
100 WG8 0.8873
101 A8D 0.8873
102 AGI 0.8870
103 3F4 0.8870
104 HA6 0.8869
105 ALJ 0.8868
106 E6Q 0.8868
107 801 0.8867
108 1XS 0.8867
109 RGK 0.8866
110 97K 0.8866
111 SZ5 0.8864
112 1FE 0.8864
113 9MK 0.8864
114 A73 0.8863
115 NAL 0.8862
116 NEU 0.8859
117 6JO 0.8859
118 IXG 0.8858
119 5R9 0.8858
120 T21 0.8848
121 27K 0.8847
122 121 0.8846
123 HBI 0.8846
124 C09 0.8844
125 AJ1 0.8844
126 28A 0.8843
127 0UL 0.8840
128 PRL 0.8839
129 DFL 0.8839
130 1EL 0.8838
131 8CC 0.8836
132 BMZ 0.8834
133 25F 0.8833
134 MMJ 0.8832
135 S1D 0.8832
136 JSX 0.8830
137 18E 0.8829
138 0K7 0.8823
139 7EH 0.8823
140 AZN 0.8821
141 A9B 0.8821
142 1V3 0.8819
143 P83 0.8818
144 KWV 0.8816
145 62D 0.8815
146 9XZ 0.8815
147 IQZ 0.8815
148 1HR 0.8814
149 UN3 0.8814
150 CUE 0.8812
151 5C1 0.8810
152 CHQ 0.8810
153 7KE 0.8809
154 JHY 0.8808
155 D8Q 0.8808
156 NIF 0.8806
157 7PJ 0.8804
158 LC1 0.8804
159 YE6 0.8801
160 27F 0.8800
161 VBC 0.8799
162 E9L 0.8795
163 7FU 0.8795
164 CT0 0.8795
165 8RK 0.8795
166 SCE 0.8793
167 6QT 0.8790
168 SNJ 0.8790
169 NVS 0.8790
170 SJR 0.8788
171 A63 0.8788
172 PIQ 0.8788
173 IDZ 0.8788
174 AXX 0.8787
175 MKN 0.8786
176 GJW 0.8785
177 HUL 0.8784
178 CX4 0.8781
179 SU9 0.8781
180 6FX 0.8780
181 MT6 0.8779
182 120 0.8778
183 MBT 0.8776
184 D87 0.8775
185 X0T 0.8774
186 40N 0.8774
187 34L 0.8773
188 KCH 0.8772
189 NPS 0.8770
190 RZ0 0.8770
191 08C 0.8770
192 6BK 0.8768
193 CG 0.8768
194 GZV 0.8767
195 4P9 0.8767
196 0DF 0.8764
197 MQR 0.8762
198 2J1 0.8762
199 7PS 0.8762
200 90M 0.8760
201 2WU 0.8759
202 28B 0.8757
203 5ER 0.8756
204 3D3 0.8755
205 H2W 0.8753
206 EZL 0.8753
207 1UZ 0.8751
208 NFZ 0.8751
209 VT3 0.8749
210 NKI 0.8746
211 HHB 0.8745
212 CDJ 0.8743
213 M28 0.8741
214 TYP 0.8739
215 7L4 0.8737
216 124 0.8737
217 HRD 0.8737
218 M3W 0.8734
219 RF2 0.8732
220 QUG 0.8731
221 39R 0.8731
222 H35 0.8731
223 GF7 0.8728
224 AUV 0.8727
225 W8L 0.8727
226 UMP 0.8726
227 MRI 0.8726
228 P4L 0.8725
229 RYY 0.8724
230 S0J 0.8722
231 0LA 0.8722
232 EST 0.8721
233 F40 0.8721
234 39Z 0.8719
235 5SJ 0.8719
236 2QV 0.8719
237 DFV 0.8718
238 PW8 0.8717
239 S98 0.8717
240 HNT 0.8716
241 AX1 0.8715
242 EQU 0.8715
243 LU2 0.8714
244 109 0.8713
245 NRA 0.8713
246 NAR 0.8712
247 3AD 0.8712
248 G2V 0.8711
249 T5J 0.8710
250 I2E 0.8708
251 D64 0.8707
252 2QU 0.8707
253 PB2 0.8707
254 JCZ 0.8706
255 ITE 0.8704
256 JXQ 0.8704
257 XEV 0.8704
258 H2B 0.8702
259 O9T 0.8702
260 2P3 0.8700
261 AZY 0.8697
262 7ZO 0.8697
263 7G2 0.8696
264 Q7U 0.8694
265 NPX 0.8694
266 0RY 0.8693
267 5ZM 0.8693
268 EY2 0.8690
269 57D 0.8688
270 1Q2 0.8687
271 BIO 0.8687
272 NOM 0.8687
273 IGP 0.8687
274 SYD 0.8686
275 QTK 0.8685
276 H4B 0.8685
277 MUX 0.8685
278 L2K 0.8685
279 STV 0.8683
280 8Y7 0.8681
281 3TV 0.8680
282 103 0.8679
283 FX5 0.8678
284 PW5 0.8678
285 L4K 0.8676
286 88X 0.8676
287 M1D 0.8675
288 TEF 0.8675
289 IXM 0.8674
290 36M 0.8674
291 BVS 0.8673
292 K8W 0.8671
293 CX5 0.8666
294 3SU 0.8665
295 9X0 0.8664
296 FSU 0.8664
297 DDC 0.8663
298 R4E 0.8659
299 MYU 0.8655
300 GI2 0.8655
301 5WT 0.8653
302 5EZ 0.8652
303 1OT 0.8650
304 2UD 0.8649
305 V13 0.8649
306 5NN 0.8648
307 6JM 0.8647
308 GVI 0.8646
309 AD6 0.8644
310 E3U 0.8644
311 5WS 0.8641
312 J3Z 0.8639
313 D1Y 0.8639
314 Y3L 0.8634
315 TID 0.8632
316 LUM 0.8632
317 1ZC 0.8632
318 2GQ 0.8630
319 57U 0.8629
320 5XM 0.8627
321 43G 0.8627
322 20P 0.8625
323 D9Z 0.8619
324 Q4G 0.8619
325 0RB 0.8615
326 5WW 0.8614
327 8YH 0.8614
328 20N 0.8612
329 245 0.8609
330 DX7 0.8606
331 M9K 0.8601
332 9JH 0.8598
333 HPK 0.8596
334 EMU 0.8593
335 OUG 0.8592
336 5IU 0.8591
337 L02 0.8590
338 S7P 0.8588
339 SAQ 0.8588
340 0XR 0.8588
341 BIT 0.8587
342 QUE 0.8586
343 6N4 0.8585
344 FHV 0.8583
345 Q5M 0.8581
346 6FB 0.8578
347 FCD 0.8577
348 DCM 0.8569
349 S62 0.8564
350 5KN 0.8563
351 NYJ 0.8561
352 DX8 0.8559
353 OUA 0.8556
354 YEX 0.8555
355 0LO 0.8554
356 SSY 0.8552
357 4YE 0.8548
358 ESL 0.8546
359 517 0.8541
360 LZ4 0.8534
361 DEH 0.8531
362 B21 0.8530
363 JTA 0.8525
364 1V0 0.8521
365 6H2 0.8518
366 GNV 0.8517
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
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