Receptor
PDB id Resolution Class Description Source Keywords
5OX5 2.25 Å EC: 1.14.11.29 HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH CCT6, GSK1278863-RELATED COMPOUND HOMO SAPIENS OXIDOREDUCTASE NON-HEME DIOXYGENASE IRON 2-OXOGLUTARATE INDUCIBLE FACTOR HIF HIF PROLYL HYDROXYLASE DOMAIN 2 PHDOXYGENASE HYPOXIA DNA-BINDING METAL-BINDING TRANSCRIPTIHELIX-LOOP-HELIX-BETA DSBH FACIAL TRIAD CYTOPLASM TRANSCRIPTION/EPIGENETIC REGULATION SIGNALING DEVELOPMENTSTRUCTURE BETA-HYDROXYLATION TRANSCRIPTION ACTIVATOR/INHIUBL CONJUGATION POLYMORPHISM VITAMIN C ZINC-FINGER FAMIERYTHROCYTOSIS BREAST CANCER TRANSCRIPTION COMPLEX
Ref.: MOLECULAR AND CELLULAR MECHANISMS OF HIF PROLYL HYD INHIBITORS IN CLINICAL TRIALS. CHEM SCI V. 8 7651 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B2E A:502;
 Valid;
 none;
 ic50 = 2.6 uM
257.2 C9 H11 N3 O6 CN1C(...
BCT A:503;
 Invalid;
 none;
 submit data
61.017 C H O3 C(=O)...
MN A:501;
 Part of Protein;
 none;
 submit data
54.938 Mn [Mn+2...
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: B2E; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B2E 1 1
2 QNM 0.444444 0.825397
3 A0W 0.409091 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: B2E; Similar ligands found: 305
No: Ligand Similarity coefficient
1 UN9 0.9344
2 ONZ 0.9337
3 KU1 0.9256
4 5WT 0.9222
5 M1D 0.9183
6 RHN 0.9177
7 X0T 0.9177
8 4HG 0.9142
9 PYU 0.9139
10 5XL 0.9135
11 1QV 0.9119
12 FNT 0.9085
13 GZV 0.9083
14 NYJ 0.9076
15 64F 0.9075
16 3WL 0.9075
17 ELH 0.9069
18 B0K 0.9064
19 8SK 0.9062
20 YEX 0.9061
21 F5C 0.9046
22 AQN 0.9035
23 IKY 0.9031
24 Q5M 0.9030
25 AMR 0.9028
26 57D 0.9022
27 5NN 0.9016
28 E6Q 0.9010
29 IDD 0.9001
30 CG 0.9000
31 GI1 0.8999
32 YE7 0.8991
33 1EL 0.8989
34 M3W 0.8988
35 3GX 0.8986
36 GI2 0.8982
37 22T 0.8979
38 MFZ 0.8976
39 R4E 0.8976
40 VT3 0.8972
41 ZHA 0.8968
42 HA6 0.8967
43 S98 0.8958
44 CHQ 0.8940
45 MN QAY 0.8939
46 4B0 0.8938
47 M3F 0.8937
48 E9L 0.8935
49 GEN 0.8929
50 KMP 0.8924
51 2WU 0.8921
52 5ER 0.8920
53 AGI 0.8918
54 JXQ 0.8914
55 H4B 0.8911
56 3G3 0.8911
57 MD6 0.8905
58 E7R 0.8903
59 H35 0.8899
60 PIQ 0.8897
61 Z25 0.8894
62 SJK 0.8892
63 B21 0.8885
64 5M2 0.8883
65 64E 0.8881
66 2GQ 0.8878
67 ZIP 0.8876
68 FSU 0.8875
69 8Y7 0.8873
70 HRM 0.8870
71 3WJ 0.8869
72 9OF 0.8867
73 CX4 0.8867
74 NEU 0.8865
75 W8L 0.8864
76 G6P 0.8863
77 5WS 0.8862
78 5V7 0.8862
79 DX2 0.8858
80 B61 0.8858
81 LIG 0.8857
82 BDI 0.8857
83 H2W 0.8855
84 D8Q 0.8854
85 H2B 0.8854
86 LP8 0.8852
87 B5A 0.8851
88 CDJ 0.8850
89 BIO 0.8849
90 8M5 0.8849
91 CUH 0.8848
92 ADL 0.8847
93 SQM 0.8845
94 NEO 0.8845
95 KLV 0.8843
96 PE2 0.8843
97 34L 0.8840
98 MUX 0.8840
99 BJ4 0.8840
100 4L2 0.8840
101 AUY 0.8838
102 FCD 0.8837
103 RGK 0.8836
104 4CN 0.8834
105 7MX 0.8831
106 3UG 0.8827
107 3F4 0.8827
108 0FR 0.8824
109 SGW 0.8823
110 AC2 0.8823
111 SZ5 0.8822
112 HMZ 0.8822
113 UQ1 0.8822
114 F40 0.8819
115 ZYQ 0.8819
116 DX7 0.8818
117 E9S 0.8817
118 O9Z 0.8816
119 AZC 0.8816
120 DXK 0.8815
121 NOM 0.8812
122 ZEA 0.8812
123 PMM 0.8811
124 TRP 0.8811
125 CWE 0.8809
126 ALR 0.8808
127 3WK 0.8807
128 O9T 0.8806
129 FC2 0.8806
130 WLH 0.8803
131 9E3 0.8801
132 BG6 0.8801
133 ZSP 0.8799
134 LLG 0.8796
135 96Z 0.8796
136 7L4 0.8793
137 0OK 0.8790
138 BGU 0.8790
139 6HP 0.8789
140 1V1 0.8787
141 9CE 0.8783
142 RUG 0.8782
143 A73 0.8781
144 1V4 0.8780
145 HBI 0.8778
146 NU3 0.8776
147 2AN 0.8774
148 20D 0.8774
149 NPL 0.8774
150 28S 0.8772
151 ASE 0.8771
152 TYP 0.8770
153 7PJ 0.8769
154 4ZF 0.8769
155 DFL 0.8767
156 E1K 0.8763
157 PNX 0.8762
158 GXG 0.8760
159 CU5 0.8752
160 JTF 0.8752
161 SCE 0.8749
162 UAY 0.8748
163 FER 0.8748
164 0J2 0.8747
165 4R1 0.8744
166 3D3 0.8743
167 1QP 0.8743
168 25F 0.8742
169 6DQ 0.8742
170 IAG 0.8742
171 QUE 0.8741
172 GO8 0.8738
173 HBO 0.8738
174 5B2 0.8738
175 7A9 0.8738
176 5C1 0.8737
177 272 0.8735
178 L3L 0.8734
179 EV2 0.8732
180 3M8 0.8732
181 V1T 0.8731
182 EAE 0.8730
183 YE6 0.8728
184 ZYW 0.8727
185 52F 0.8726
186 HWH 0.8725
187 X04 0.8723
188 BXS 0.8722
189 EVO 0.8722
190 OAL 0.8721
191 AP6 0.8720
192 LR2 0.8718
193 QUG 0.8717
194 KCH 0.8715
195 L21 0.8715
196 NAR 0.8715
197 FF2 0.8714
198 FUZ 0.8714
199 EAJ 0.8713
200 78P 0.8713
201 1Q4 0.8712
202 DE7 0.8707
203 C09 0.8706
204 P4L 0.8706
205 C9E 0.8705
206 4AB 0.8704
207 3AK 0.8704
208 NBV 0.8700
209 9KZ 0.8698
210 GXD 0.8698
211 1AJ 0.8696
212 K74 0.8695
213 7AP 0.8692
214 HH6 0.8690
215 BGN 0.8690
216 Q0K 0.8689
217 TCR 0.8686
218 8RK 0.8684
219 MRI 0.8684
220 AEY 0.8679
221 7PS 0.8679
222 FC3 0.8677
223 L07 0.8676
224 IOP 0.8674
225 JY2 0.8674
226 TQ1 0.8673
227 BHS 0.8672
228 2UD 0.8672
229 BHF 0.8671
230 3JC 0.8670
231 K25 0.8670
232 LU2 0.8669
233 92O 0.8668
234 4K2 0.8668
235 K68 0.8666
236 JHY 0.8665
237 HVE 0.8665
238 DT7 0.8665
239 1SF 0.8665
240 9JT 0.8662
241 ZRL 0.8662
242 FYJ 0.8661
243 AJG 0.8658
244 68A 0.8656
245 SDN 0.8653
246 KF5 0.8652
247 Q9T 0.8652
248 CUQ 0.8651
249 AUV 0.8651
250 MFR 0.8650
251 M9N 0.8650
252 MBP 0.8650
253 EQU 0.8650
254 CIY 0.8649
255 6BK 0.8641
256 4AU 0.8640
257 LOT 0.8638
258 HUL 0.8633
259 JYE 0.8631
260 MYU 0.8631
261 K37 0.8630
262 E3U 0.8629
263 LTN 0.8628
264 2JK 0.8626
265 88X 0.8624
266 M01 0.8624
267 K44 0.8621
268 3TV 0.8621
269 ZRK 0.8619
270 JXK 0.8618
271 ML1 0.8616
272 GI3 0.8616
273 I2E 0.8612
274 54X 0.8610
275 6VW 0.8608
276 PRL 0.8608
277 JYK 0.8608
278 C9M 0.8608
279 LI4 0.8607
280 OA4 0.8606
281 HHS 0.8605
282 AV6 0.8602
283 IQZ 0.8601
284 D1Y 0.8598
285 2JX 0.8598
286 QIV 0.8596
287 Y3L 0.8595
288 NWD 0.8594
289 9BF 0.8592
290 EST 0.8591
291 BA5 0.8590
292 J3Z 0.8584
293 J38 0.8579
294 QR2 0.8578
295 XYS XYS 0.8575
296 55D 0.8566
297 RVE 0.8562
298 39Z 0.8558
299 UXH 0.8555
300 YZ9 0.8552
301 CUE 0.8539
302 OX2 0.8525
303 K7H 0.8523
304 SU9 0.8518
305 M7P 0.8515
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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