Receptor
PDB id Resolution Class Description Source Keywords
5V18 2.15 Å EC: 1.14.11.29 STRUCTURE OF PHD2 IN COMPLEX WITH 1,2,4-TRIAZOLO-[1,5-A]PYRI HOMO SAPIENS HIF PROLYLHYDROXYLASE DOMAIN-2 INHIBITOR MOMODENTATE BINDIOXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: 1,2,4-TRIAZOLO-[1,5-A]PYRIDINE HIF PROLYLHYDROXYLAS DOMAIN-1 (PHD-1) INHIBITORS WITH A NOVEL MONODENTAT INTERACTION. J. MED. CHEM. V. 60 5663 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8UY A:503;
 Valid;
 none;
 submit data
220.229 C13 H8 N4 c1cc(...
SO4 A:501;
A:502;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
FE2 A:504;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+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: 8UY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8UY 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 8UY; Similar ligands found: 332
No: Ligand Similarity coefficient
1 GVI 0.9597
2 JFS 0.9478
3 5YA 0.9291
4 4MP 0.9278
5 1FL 0.9259
6 FBC 0.9235
7 6T5 0.9229
8 Q5M 0.9228
9 AWE 0.9217
10 6J9 0.9211
11 26C 0.9178
12 2KU 0.9164
13 FHI 0.9161
14 3Y7 0.9154
15 U4J 0.9153
16 3WJ 0.9152
17 ZEA 0.9149
18 VBC 0.9143
19 NU3 0.9142
20 ELH 0.9141
21 MEX 0.9135
22 JSX 0.9135
23 S1D 0.9129
24 7VF 0.9124
25 IDZ 0.9108
26 4K2 0.9097
27 5TU 0.9094
28 A5H 0.9090
29 SNV 0.9074
30 6J3 0.9067
31 AYS 0.9066
32 TVZ 0.9058
33 ZME 0.9052
34 8OB 0.9049
35 TLF 0.9045
36 27M 0.9045
37 H35 0.9044
38 4GU 0.9044
39 IKY 0.9043
40 ID8 0.9040
41 ERZ 0.9039
42 20D 0.9029
43 4NR 0.9022
44 1SF 0.9021
45 1V1 0.9018
46 A4N 0.9013
47 3CA 0.9010
48 A73 0.8999
49 VT3 0.8998
50 CJZ 0.8998
51 A8Q 0.8998
52 4ZF 0.8994
53 SQ7 0.8994
54 W29 0.8991
55 SQ4 0.8988
56 22L 0.8986
57 ITE 0.8984
58 E9L 0.8984
59 AUY 0.8983
60 A7K 0.8979
61 M3W 0.8974
62 DFL 0.8972
63 3F4 0.8969
64 SZ5 0.8967
65 RGK 0.8966
66 WL3 0.8965
67 SQP 0.8963
68 A4B 0.8961
69 IQW 0.8958
70 YE6 0.8956
71 TCL 0.8956
72 CMG 0.8955
73 72G 0.8953
74 KW7 0.8949
75 NE2 0.8947
76 2UV 0.8945
77 J47 0.8943
78 NAR 0.8941
79 25F 0.8940
80 THM 0.8939
81 5E4 0.8935
82 50C 0.8935
83 H2W 0.8934
84 BX4 0.8932
85 B23 0.8930
86 1UZ 0.8929
87 JD7 0.8927
88 8OE 0.8924
89 Q0K 0.8919
90 3D8 0.8918
91 CDJ 0.8916
92 QC1 0.8916
93 B21 0.8916
94 LOT 0.8914
95 8MP 0.8912
96 M3E 0.8908
97 WCU 0.8907
98 HO6 0.8907
99 X29 0.8902
100 W8L 0.8901
101 GN6 0.8899
102 AJD 0.8897
103 K80 0.8897
104 BPY 0.8893
105 AGI 0.8892
106 SOJ 0.8891
107 0SY 0.8889
108 BP3 0.8889
109 BQ5 0.8888
110 GAT 0.8882
111 KHP 0.8882
112 BNY 0.8881
113 UN4 0.8880
114 A4T 0.8878
115 3WK 0.8876
116 CP6 0.8875
117 2WU 0.8875
118 U13 0.8873
119 42R 0.8871
120 72E 0.8871
121 JAH 0.8871
122 25O 0.8871
123 5P3 0.8869
124 LVY 0.8864
125 7ZO 0.8860
126 OJ7 0.8859
127 1HP 0.8859
128 S98 0.8857
129 08C 0.8853
130 WA2 0.8851
131 7ZL 0.8850
132 PQM 0.8848
133 BZE 0.8848
134 5B2 0.8848
135 B4O 0.8845
136 MZR 0.8845
137 7L4 0.8837
138 ZRK 0.8829
139 FNA 0.8828
140 8G6 0.8828
141 LLG 0.8826
142 ZIP 0.8825
143 3JC 0.8824
144 URI 0.8823
145 1KN 0.8820
146 5FL 0.8819
147 ZRL 0.8818
148 7FZ 0.8817
149 FB4 0.8816
150 27F 0.8812
151 55D 0.8812
152 MUK 0.8807
153 47V 0.8806
154 MBP 0.8804
155 A4Q 0.8804
156 DL6 0.8800
157 AVX 0.8794
158 MR6 0.8793
159 WLH 0.8793
160 5F8 0.8791
161 40W 0.8790
162 EMU 0.8789
163 JFZ 0.8785
164 JNW 0.8784
165 BBY 0.8783
166 FC2 0.8781
167 BXZ 0.8781
168 0HZ 0.8781
169 DKZ 0.8778
170 FC3 0.8778
171 5AD 0.8777
172 WVV 0.8776
173 16Z 0.8773
174 4FF 0.8770
175 F18 0.8770
176 DKX 0.8768
177 0OY 0.8768
178 3N0 0.8767
179 AVA 0.8766
180 0K7 0.8764
181 PCQ 0.8759
182 CJB 0.8759
183 FCD 0.8758
184 AUV 0.8758
185 HRM 0.8757
186 697 0.8757
187 BP7 0.8756
188 28B 0.8755
189 LI4 0.8753
190 C0H 0.8752
191 92G 0.8752
192 4F8 0.8750
193 XYP XIF 0.8749
194 XIF XYP 0.8749
195 CC5 0.8747
196 H4B 0.8747
197 EZB 0.8746
198 4EU 0.8744
199 TRP 0.8743
200 NKI 0.8743
201 XYP XYP 0.8742
202 XDK 0.8742
203 5WT 0.8741
204 57D 0.8739
205 FHV 0.8735
206 XDL XYP 0.8732
207 VIB 0.8728
208 TVC 0.8726
209 FT3 0.8725
210 977 0.8723
211 DUR 0.8721
212 NE1 0.8720
213 PQS 0.8720
214 ONZ 0.8720
215 KWB 0.8720
216 EQW 0.8719
217 D64 0.8718
218 EAT 0.8718
219 4FP 0.8718
220 C0W 0.8716
221 555 0.8714
222 NW1 0.8714
223 X48 0.8714
224 8BD 0.8713
225 WDW 0.8712
226 FMQ 0.8710
227 BIE 0.8709
228 KYN 0.8706
229 54E 0.8703
230 6P3 0.8702
231 DFV 0.8701
232 S1C 0.8701
233 H70 0.8697
234 Y70 0.8694
235 FT1 0.8694
236 KTJ 0.8694
237 GAL PHB 0.8693
238 MR4 0.8692
239 4L2 0.8691
240 TI7 0.8690
241 3IL 0.8689
242 53X 0.8687
243 OA1 0.8687
244 9UL 0.8686
245 CTN 0.8677
246 C82 0.8677
247 C9M 0.8676
248 56N 0.8676
249 FSU 0.8675
250 H2B 0.8673
251 KP2 0.8673
252 0XR 0.8673
253 MIL 0.8672
254 1Q4 0.8671
255 2TU 0.8668
256 801 0.8667
257 FT2 0.8666
258 5TT 0.8666
259 TJM 0.8665
260 LJ3 0.8665
261 KMP 0.8665
262 B4L 0.8663
263 2B4 0.8663
264 PP1 0.8660
265 5AE 0.8658
266 U55 0.8653
267 AJ4 0.8653
268 TCW 0.8651
269 C53 0.8646
270 DTR 0.8645
271 L3L 0.8645
272 7I2 0.8642
273 0DF 0.8641
274 DBE 0.8641
275 CWE 0.8637
276 JA3 0.8637
277 Q92 0.8636
278 LMZ 0.8636
279 OSP 0.8635
280 GZ2 0.8632
281 HNH 0.8631
282 72D 0.8630
283 2JX 0.8622
284 LU2 0.8621
285 NIY 0.8617
286 9JT 0.8617
287 4Z9 0.8616
288 JVQ 0.8614
289 GEN 0.8613
290 4AB 0.8613
291 H75 0.8607
292 LTN 0.8607
293 1XS 0.8606
294 FHC 0.8606
295 TH1 0.8606
296 EUN 0.8605
297 IMK 0.8605
298 HBI 0.8604
299 78U 0.8604
300 BHS 0.8603
301 B2T 0.8602
302 PP2 0.8600
303 KS5 0.8599
304 YEX 0.8597
305 CBQ 0.8597
306 FLF 0.8597
307 5VU 0.8594
308 UAY 0.8593
309 5O6 0.8591
310 CK2 0.8589
311 69K 0.8589
312 PBQ 0.8588
313 KLV 0.8588
314 1Q1 0.8586
315 M2E 0.8585
316 7EH 0.8583
317 FF2 0.8579
318 2JM 0.8577
319 QTD 0.8574
320 2LX 0.8571
321 R4E 0.8570
322 TOH 0.8568
323 KLS 0.8557
324 2GD 0.8557
325 P2L 0.8548
326 CHQ 0.8547
327 GPK 0.8543
328 683 0.8535
329 205 0.8534
330 9FG 0.8532
331 DK4 0.8531
332 1FE 0.8513
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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