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Receptor
PDB id Resolution Class Description Source Keywords
3BJC 2 Å EC: 3.1.4.35 CRYSTAL STRUCTURE OF THE PDE5A CATALYTIC DOMAIN IN COMPLEX WITH A NOVEL INHIBITOR HOMO SAPIENS PDE5 ERECTILE DYSFUNCTION CRYSTAL STRUCTURE INHIBITOR DESIGN ALLOSTERIC ENZYME ALTERNATIVE SPLICING CGMP CGMPBINDING HYDROLASE MAGNESIUM METAL-BINDING NUCLEOTIDE- BINDING PHOSPHOPROTEIN POLYMORPHISM ZINC
Ref.: AN INSIGHT INTO THE PHARMACOPHORES OF PHOSPHODIESTERASE-5 INHIBITORS FROM SYNTHETIC AND CRYSTAL STRUCTURAL STUDIES BIOCHEM.PHARM. V. 75 1717 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:877;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
WAN A:901;
Valid;
none;
ic50 = 110 nM
397.472 C15 H19 N5 O4 S2 CCCc1...
ZN A:876;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BJC 2 Å EC: 3.1.4.35 CRYSTAL STRUCTURE OF THE PDE5A CATALYTIC DOMAIN IN COMPLEX WITH A NOVEL INHIBITOR HOMO SAPIENS PDE5 ERECTILE DYSFUNCTION CRYSTAL STRUCTURE INHIBITOR DESIGN ALLOSTERIC ENZYME ALTERNATIVE SPLICING CGMP CGMPBINDING HYDROLASE MAGNESIUM METAL-BINDING NUCLEOTIDE- BINDING PHOSPHOPROTEIN POLYMORPHISM ZINC
Ref.: AN INSIGHT INTO THE PHARMACOPHORES OF PHOSPHODIESTERASE-5 INHIBITORS FROM SYNTHETIC AND CRYSTAL STRUCTURAL STUDIES BIOCHEM.PHARM. V. 75 1717 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3BJC ic50 = 110 nM WAN C15 H19 N5 O4 S2 CCCc1c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3BJC ic50 = 110 nM WAN C15 H19 N5 O4 S2 CCCc1c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3BJC ic50 = 110 nM WAN C15 H19 N5 O4 S2 CCCc1c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WAN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 WAN 1 1
2 VIA 0.475248 0.858696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BJC; Ligand: WAN; Similar sites found with APoc: 315
This union binding pocket(no: 1) in the query (biounit: 3bjc.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1UO5 PIH None
3 5NNT DPV None
4 3F3E LEU 0.963391
5 1FP1 HCC 1.34409
6 1TV5 N8E 1.3544
7 1IID NHM 1.4218
8 4DHY S41 1.49254
9 2Z9I GLY ALA THR VAL 1.54321
10 2VHW NAI 1.59151
11 3EWC MCF 1.61725
12 1T27 PCW 1.84502
13 4XU6 TDA 1.90476
14 4O1Z MXM 1.93322
15 1Q7E MET 1.93622
16 2E3N 6CM 1.96078
17 4GU5 FAD 2.04082
18 3HSS MLA 2.04778
19 2YNE YNE 2.08333
20 2YNE NHW 2.08333
21 2YNC YNC 2.08333
22 6MPT C30 2.0979
23 1E2K TMC 2.1148
24 5LOF 70R 2.12355
25 2OFV 242 2.16606
26 5EK3 5PK 2.23325
27 3ROE THM 2.26415
28 3B9Z CO2 2.31959
29 1W96 S1A 2.34657
30 1R6N 434 2.36967
31 4UWJ 7L5 2.3918
32 4UWJ MYA 2.3918
33 3BP1 GUN 2.41379
34 1A27 EST 2.42215
35 4BUZ NAD 2.43902
36 4BUZ OAD 2.43902
37 4BUZ OCZ 2.43902
38 3QDC RET 2.51046
39 3HDY GDU 2.51889
40 3HDY FDA 2.51889
41 3HDY FAD 2.51889
42 1M13 HYF 2.53165
43 3GL0 HXX 2.5788
44 5OSW DIU 2.74443
45 1DNP FAD 2.76008
46 3QKD HI0 2.76243
47 3I6I NDP 2.89017
48 2VSS ACO 2.89855
49 2VSU ACO 2.90909
50 3A51 VDY 2.91971
51 5NTP 98E 2.94118
52 2OBD 2OB 2.94118
53 2OBD PCW 2.94118
54 4BNU 9KQ 2.97398
55 4QVX 3CQ 2.99401
56 3E70 GDP 3.04878
57 4QOM PYG 3.05499
58 6CB2 OLC 3.07167
59 4ANP 3QI 3.08642
60 1D6H COA 3.10078
61 2BHZ MAL 3.15615
62 2WSA MYA 3.19635
63 2WSA 646 3.19635
64 1GNI OLA 3.24786
65 1NP7 FAD 3.27198
66 1UOU CMU 3.37553
67 5NM7 GLY 3.38346
68 4WGF HX2 3.41463
69 6BR9 PGV 3.41686
70 1XX4 BAM 3.44828
71 4H03 LAR 3.46667
72 4V3I ASP LEU THR ARG PRO 3.50195
73 1QNF HDF 3.5124
74 1QNF FAD 3.5124
75 3IQE F42 3.53357
76 5ZM0 FAD 3.53635
77 4LRL TTP 3.54167
78 4LRL DGT 3.54167
79 4ZBR DIF 3.60206
80 4ZBR NPS 3.60206
81 2GWH PCI 3.69128
82 2OZ5 7XY 3.71622
83 4MRP GSH 3.74593
84 3E2M E2M 3.78378
85 3LDW ZOL 3.78788
86 2WZV FMN 3.82979
87 2Z6D FMN 3.84615
88 1WY7 SAH 3.86473
89 1NJR XYL 3.87324
90 3GFZ FMN 3.87409
91 4O4Z N2O 3.8961
92 4B7S QLE 3.89908
93 4CBX ATP 3.93701
94 2VCH UDP 3.95833
95 1YAG ATP 4
96 3PXP MYR 4.10959
97 2GJ3 FAD 4.16667
98 5MBC FMN 4.24929
99 5MWY YNU 4.2623
100 2QJY SMA 4.27807
101 4UCC ZKW 4.29185
102 4I6G FAD 4.29688
103 6C28 WCA 4.30108
104 2HHP FLC 4.33962
105 3WYJ H78 4.34783
106 5TIV A3P 4.34783
107 5IKR ID8 4.35572
108 2HZL PYR 4.38356
109 3NHT U46 4.39189
110 4P42 PEE 4.43038
111 3I51 6PL 4.44444
112 1Y7I SAL 4.47761
113 4RPO T6C 4.4843
114 1VHT BA3 4.58716
115 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.60251
116 5MU6 MYA 4.60358
117 5MU6 KFK 4.60358
118 3WGT QSC 4.61095
119 1SR7 MOF 4.6332
120 1OW4 2AN 4.65116
121 3R1V AZB 4.72441
122 4N14 WR7 4.77707
123 2D5X L35 4.79452
124 3RUU 37G 4.80349
125 3ZJ0 ACO 4.85437
126 2E2R 2OH 4.91803
127 6ADI 9UO 5.01193
128 2CIX CEJ 5.01672
129 1NBU PH2 5.04202
130 4C2X NHW 5.12195
131 4E70 N7I 5.15464
132 4WRI OKA 5.20833
133 6GL8 F3Q 5.23256
134 5N9T 8QQ 5.32213
135 3T50 FMN 5.46875
136 4Z94 ATP 5.52147
137 5AAV GW5 5.55556
138 1KPG 16A 5.57491
139 2XFH CL6 5.59611
140 5Y02 HBX 5.60748
141 5Y02 MXN 5.60748
142 3RV5 DXC 5.61798
143 5LX9 OLB 5.6338
144 2IYG FMN 5.64516
145 2QE4 JJ3 5.64516
146 4X6F 3XU 5.71429
147 1YRX FMN 5.78512
148 1TMX HGX 5.80205
149 1YOK P6L 5.85938
150 1IYK MYA 5.86735
151 1YUC EPH 5.88235
152 3T6E UQ9 5.89888
153 1RJD SAM 5.98802
154 4WO4 JLS 6
155 3RMK BML 6.0241
156 5KAU RHQ 6.06061
157 3HUJ AGH 6.06061
158 5C9J STE 6.06061
159 3G08 FEE 6.06061
160 5FKP 6UL 6.06061
161 1SQL GUN 6.16438
162 6GG9 FMN 6.17284
163 1NF8 BOG 6.28019
164 5CSD ACD 6.28931
165 5G3N X28 6.29921
166 1XZ3 ICF 6.32184
167 3KXC PLM 6.32911
168 4MYD 164 6.34921
169 5B4B LP5 6.45161
170 4V24 GYR 6.469
171 5BYK A3P 6.56371
172 5BYK OAQ 6.56371
173 1HBK COA 6.74157
174 4OYA 1VE 6.80851
175 4NKW PLO 6.88259
176 3ZQE DXC 6.88525
177 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 6.90909
178 4IBF 1D5 6.97674
179 1X0P FAD 6.99301
180 1XVB BHL 7.05882
181 2LBD REA 7.11611
182 4INW 1EY 7.14286
183 4R38 RBF 7.14286
184 2WKQ FMN 7.22892
185 2J4D FAD 7.2381
186 4Q6R 30J 7.2407
187 3OGN 3OG 7.25806
188 6G5J EM8 7.27273
189 3KP6 SAL 7.28477
190 5WL1 CUY 7.33333
191 5WL1 D3D 7.33333
192 5C1M OLC 7.43243
193 3QUZ QUV 7.46888
194 2V0U FMN 7.53425
195 5W7U GY8 7.61421
196 5N7O 69Y 7.69231
197 1UVC STE 7.69231
198 5HCV 60R 7.7821
199 4YSX EPH 7.80142
200 1H9G COA MYR 7.81893
201 5LGD PLM 7.82123
202 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.82313
203 2A3I C0R 7.90514
204 3ATY FMN 7.91557
205 3SQP 3J8 7.94979
206 1YP0 PEF 8.3682
207 3L9R L9Q 8.48057
208 3L9R L9R 8.48057
209 4QJR PIZ 8.57143
210 4Y9J UCC 8.60034
211 1ZDT PEF 8.71369
212 1DQE BOM 8.75912
213 1MID LAP 8.79121
214 3P7N FMN 8.91473
215 2HFN FMN 9.15033
216 4JD3 COA 9.34844
217 2EW5 Y12 9.39227
218 4XIZ LPP 9.41177
219 3E85 BSU 9.49367
220 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 9.57447
221 1ZHX HC3 9.58904
222 4RW3 TDA 9.60265
223 5HZ9 5M8 9.62963
224 5W7B MYR 9.71564
225 2XXP DSL 9.799
226 5DJU FMN 9.83607
227 5OWC AYZ 9.83607
228 5LJ0 6XX 10
229 2WPF WPF 10.101
230 1T0S BML 10.4651
231 6FS0 E4W 10.5505
232 1G2N EPH 10.6061
233 2J8C U10 10.7692
234 2J8C SPO 10.7692
235 3W54 RNB 10.9422
236 3CXH SMA 11.0236
237 2IBZ SMA 11.0236
238 3CX5 SMA 11.0236
239 1FCZ 156 11.0638
240 3OV6 MK0 11.0831
241 4B7P 9UN 11.3043
242 1ZEI CRS 11.3208
243 4R29 SAM 11.6071
244 5UC4 83S 11.8182
245 6BR8 PGV 11.9048
246 1UHK CZN 12.0419
247 5AZC PGT 12.3333
248 2I0G I0G 12.4514
249 6GMN F4E 12.5
250 1EZV SMA 12.7273
251 3P9T TCL 12.7854
252 1L0I PSR 12.8205
253 1RV1 IMZ 12.9412
254 2V57 PRL 13.1579
255 5EFW FMN 13.3333
256 4MG7 27H 13.3333
257 5LWY OLB 13.4454
258 3UUA 0CZ 13.5458
259 3N7H DE3 13.6
260 3RET PYR 13.8614
261 5TVI MYR 14.1304
262 2YLD CMO 14.1732
263 3PFD FDA 14.2494
264 5I8F ML1 14.5455
265 3ZS7 ATP 14.6667
266 4URX FK1 16.2162
267 2Y69 CHD 16.25
268 2ALG DAO 16.3043
269 5DJT FMN 16.3934
270 4EI7 GDP 16.4524
271 2BYC FMN 16.7883
272 5K53 STE 17.1756
273 5F1R 42O 17.2996
274 5UWA 8ND 17.734
275 6BVM EBV 17.9641
276 6BVK EAV 17.9641
277 5Z84 CHD 19.5652
278 5W97 CHD 19.5652
279 5ZCO CHD 19.5652
280 5MT9 SRO 20
281 2WCJ M21 21.2766
282 4V1T ADP 21.875
283 4OGQ 7PH 24.3243
284 1QV1 CZH 25.1282
285 4C2V YJA 29.5455
286 4DM8 REA 32
287 1NRL SRL 32
288 1FM9 9CR 32
289 3BEJ MUF 32
290 3IPQ 965 32
291 1SO2 666 32.619
292 2A06 SMA 33.3333
293 5OHJ 9VE 34.4418
294 3G4G D71 34.9169
295 1XMY ROL 36.4322
296 1XM4 PIL 36.4322
297 1XMU ROF 36.4322
298 6A5Y 9R0 37.5
299 4Y2B EPK 38.0463
300 1K7L 544 38.0952
301 2HFP NSI 38.0952
302 3G58 988 38.5827
303 2R8Q IBM 40.1114
304 3ECN IBM 40.5325
305 3GWT 066 41.0765
306 1XON PIL 42.1203
307 2QYK NPV 42.3881
308 5B25 4QJ 43.787
309 5G57 6M5 44.7222
310 5OM2 DXT 45
311 5APK 76E 46.1538
312 5ET3 60C 46.6667
313 5C2H 4XU 47.5138
314 5C2H 4PX 47.5138
315 3G3N TC8 48.4277
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