Receptor
PDB id Resolution Class Description Source Keywords
3O0G 1.95 Å EC: 2.7.11.22 CRYSTAL STRUCTURE OF CDK5:P25 IN COMPLEX WITH AN ATP ANALOGU HOMO SAPIENS KINASE KINASE ACTIVATOR COMPLEX KINASE INHIBITOR COMPLEX TRANSFERASE-TRANSFERASE ACTIVATOR COMPLEX
Ref.: DEFINING CDK5 LIGAND CHEMICAL SPACE WITH SMALL MOLE INHIBITORS OF TAU PHOSPHORYLATION CHEM.BIOL. V. 12 811 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3O0 B:293;
Valid;
none;
ic50 = 2 uM
374.802 C16 H11 Cl N4 O3 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O0G 1.95 Å EC: 2.7.11.22 CRYSTAL STRUCTURE OF CDK5:P25 IN COMPLEX WITH AN ATP ANALOGU HOMO SAPIENS KINASE KINASE ACTIVATOR COMPLEX KINASE INHIBITOR COMPLEX TRANSFERASE-TRANSFERASE ACTIVATOR COMPLEX
Ref.: DEFINING CDK5 LIGAND CHEMICAL SPACE WITH SMALL MOLE INHIBITORS OF TAU PHOSPHORYLATION CHEM.BIOL. V. 12 811 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3O0G ic50 = 2 uM 3O0 C16 H11 Cl N4 O3 S c1cc(cc(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1UNG ic50 = 0.18 uM ALH C16 H17 N3 O CCCCc1c2c(....
2 1UNH ic50 = 0.1 uM IXM C16 H11 N3 O2 c1ccc2c(c1....
3 1UNL - RRC C19 H26 N6 O CC[C@H](CO....
4 3O0G ic50 = 2 uM 3O0 C16 H11 Cl N4 O3 S c1cc(cc(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1UNG ic50 = 0.18 uM ALH C16 H17 N3 O CCCCc1c2c(....
2 1UNH ic50 = 0.1 uM IXM C16 H11 N3 O2 c1ccc2c(c1....
3 1UNL - RRC C19 H26 N6 O CC[C@H](CO....
4 3O0G ic50 = 2 uM 3O0 C16 H11 Cl N4 O3 S c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3O0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3O0 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O0G; Ligand: 3O0; Similar sites found: 322
This union binding pocket(no: 1) in the query (biounit: 3o0g.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WBV SIA 0.00906 0.42088 2.6455
2 1VKF CIT 0.01423 0.40448 2.65957
3 4B1L FRU 0.01767 0.40111 3.0303
4 3TY5 ATP 0.00187 0.44269 3.08219
5 4CC6 L5Y 0.002476 0.442 3.08219
6 3TY5 ADP 0.003893 0.41861 3.08219
7 1EHI ADP 0.002787 0.40866 3.08219
8 3SJK LYS PRO VAL LEU ARG THR ALA 0.005641 0.43242 3.15789
9 5I35 ANP 0.00004069 0.50226 3.3557
10 5VLQ ANP 0.001767 0.45788 3.3557
11 3VPD ANP 0.0012 0.41176 3.3557
12 1I7L ATP 0.0003297 0.42215 3.42466
13 3I0O ADP 0.00007392 0.50949 3.76712
14 5C1P ADP 0.0006165 0.46012 4.02685
15 4N9Z V3L 0.009665 0.41065 4.02685
16 2BKK ADP 0.0001396 0.49007 4.16667
17 5W2I I3P 0.0008381 0.4106 4.28016
18 5W2I ADP 0.0008381 0.4106 4.28016
19 3AKK ADP 0.0001126 0.46484 4.45205
20 2IF8 ADP 0.0001855 0.50398 4.69799
21 4LH7 1X8 0.00144 0.46251 4.69799
22 4PZ6 GMP 0.001468 0.4597 4.69799
23 3UDZ ADP 0.0002415 0.45136 4.69799
24 3VPC ADP 0.0004019 0.43056 4.69799
25 3BRE C2E 0.02555 0.4003 4.69799
26 4LRJ ANP 0.001249 0.43641 4.73373
27 1CKM GTP 0.01482 0.40392 4.79452
28 3L8H FX1 0.03634 0.40192 5.02793
29 3PN1 IVH 0.002731 0.44534 5.13699
30 2ZL7 FUC GAL NGA 0.01478 0.41002 5.13699
31 2CFM AMP 0.0005218 0.46909 5.36913
32 3TDV GDP 0.0002315 0.46101 5.36913
33 1CBK ROI 0.01369 0.41137 5.36913
34 4RDL FUC GAL NDG FUC 0.002517 0.4512 5.47945
35 3DNT ATP 0.0004689 0.41547 5.47945
36 3HAV ATP 0.0007964 0.47382 6.04027
37 1TZD ADP 0.0005079 0.47338 6.04027
38 1W2D ADP 0.0007932 0.46043 6.04027
39 4XYM A12 0.001176 0.42327 6.04027
40 1ZX5 LFR 0.02445 0.40705 6.04027
41 2YW2 ATP 0.0009524 0.42139 6.16438
42 4URG C2E 0.02579 0.40186 6.58683
43 4ZS4 ATP 0.00004798 0.48007 6.71141
44 2QK4 ATP 0.0005636 0.47342 6.71141
45 4GLW 0XT 0.00404 0.4316 6.71141
46 5TDF ADP 0.00181 0.41085 6.71141
47 4YZ5 SLT 0.01317 0.40838 6.71141
48 2TOH HBI 0.02114 0.40316 6.71141
49 1IA9 ANP 0.00003688 0.48444 6.78571
50 2VPQ ANP 0.001297 0.40464 6.84932
51 2QX0 PH2 0.005179 0.43819 6.91824
52 4U98 ACP 0.001072 0.43935 7.19178
53 4PU5 ANP 0.0006428 0.4176 7.19178
54 2VQD AP2 0.003339 0.40047 7.19178
55 3HQP OXL 0.01051 0.41598 7.38255
56 1HFU NAG NDG 0.02101 0.4072 7.38255
57 4DFU QUE 0.0001988 0.50248 7.45342
58 3W0O HY0 0.0001329 0.40902 7.53425
59 3W0O ADP 0.0001329 0.40902 7.53425
60 4R78 AMP 0.000003384 0.58194 7.87671
61 1TQP ATP 0.0000788 0.44312 8.05369
62 2Z48 NGA 0.01105 0.41395 8.05369
63 2R09 4IP 0.02124 0.40044 8.05369
64 3X01 AMP 0.00008389 0.5244 8.21918
65 1Z6K OAA 0.007583 0.41728 8.21918
66 2PUL ACP 0.00005481 0.49653 8.72483
67 4V36 LYN 0.01407 0.41233 8.72483
68 4KAX 4IP 0.02137 0.4003 8.72483
69 4LI4 AMP 0.006768 0.42063 8.82353
70 5IQD RIO 0.0002954 0.49614 9.24658
71 5IQD GNP 0.0002774 0.49614 9.24658
72 1GSA ADP 0.0001727 0.43855 9.24658
73 1NU4 MLA 0.002441 0.46396 9.27835
74 1FHX 4IP 0.01972 0.40208 9.30233
75 1S9D AFB 0.01315 0.40225 9.35961
76 3WVR AMP 0.0006109 0.45509 9.39597
77 5MW8 ATP 0.0004338 0.42516 9.39597
78 2G50 PYR 0.0137 0.41123 9.39597
79 3PDT ADP 0.00009947 0.49082 9.45455
80 4LO2 GAL BGC 0.01008 0.41086 9.52381
81 3VOT ADP 0.0002478 0.48449 9.58904
82 2IO8 ADP 0.0002503 0.42232 9.58904
83 5CKW ANP 0.00000137 0.59194 10.0671
84 1M0W ANP 0.002282 0.42914 10.0671
85 4AF5 CIT 0.0129 0.41384 10.0671
86 5VZ0 ADP 0.0005626 0.45175 10.274
87 4UWH JXM 0.002039 0.43136 10.274
88 3VPB ADP 0.0000712 0.439 10.7143
89 5DMZ ADP 0.0000008923 0.56277 10.7383
90 3BP1 GUN 0.002875 0.44761 10.7383
91 4OUC 5ID 0.00000003492 0.64739 10.9589
92 3QDK QDK 0.01497 0.4013 11.3014
93 4OUJ LBT 0.002037 0.45972 11.4094
94 5GZ9 ANP 0.0000002433 0.53856 11.6438
95 1PK8 ATP 0.0002849 0.41884 11.6438
96 1AUX AGS 0.0002256 0.46125 12.3288
97 3TII ANP 0.0005041 0.4698 12.7517
98 5A3Y VAL LYS 0.004597 0.43626 12.7517
99 5COU ATP 0.005861 0.40664 13.4228
100 5K2M ADP 0.0009362 0.40657 13.4228
101 3Q60 ATP 0.00005199 0.49755 14.0411
102 4KBA 1QM 0.0000007984 0.48952 14.0411
103 5W4W 9WG 0.000000709 0.4737 14.0411
104 4OCV ANP 0.0001748 0.45927 14.7651
105 4AZW ATP 0.0002167 0.44845 14.7651
106 4AZT LY2 0.002237 0.43898 14.7651
107 3BRN SRO 0.008435 0.42225 15.2866
108 3LQV ADE 0.009762 0.41494 15.3846
109 4Q5H ANP 0.0002508 0.45947 16.0256
110 2YRX AMP 0.006245 0.42906 16.1863
111 4OAV ACP 0.00000005586 0.62899 16.4384
112 5DZT AMP 0.0001891 0.50655 16.7785
113 5CGE 51F 0.01792 0.40418 16.7785
114 3MYZ TFX 0.02195 0.41006 17
115 1M26 GAL A2G 0.02245 0.40372 17.2932
116 4WW7 AMP 0.000005296 0.49978 17.4497
117 1S68 AMP 0.002749 0.4452 17.4497
118 4O1P ANP 0.00000006321 0.61025 17.4658
119 5M06 ADP 0.00007732 0.49578 18.1159
120 1ZTH ADP 0.00001124 0.54843 18.7919
121 1ZP9 ATP 0.00002328 0.51941 18.7919
122 2PYW ADP 0.00001109 0.49709 18.7919
123 4GYI ADP 0.000179 0.48506 18.8356
124 4ME6 ADP 0.007003 0.42624 19.4631
125 3RE4 TO1 0.000009096 0.5528 20.1342
126 4XH0 ADP 0.000004617 0.58934 21.9178
127 3MI3 LYS 0.01168 0.41357 22.1477
128 4CYI ATP 0.000002619 0.51805 22.2603
129 2CSN CKI 0.0000000557 0.53411 23.6301
130 5VC5 96M 0.00000000472 0.55724 23.8754
131 5KO1 6UY 0.000001236 0.56943 24.0283
132 4NFN 2KC 0.0000007089 0.58013 25.6849
133 4BTK DTQ 0.0000006095 0.56999 25.6849
134 4IX4 ADP 0.0000003691 0.55725 28.0822
135 3VHE 42Q 0.0000002498 0.48733 28.0822
136 5UIU 8CG 0.00000008572 0.50994 28.7671
137 3UIM ANP 0.00000004873 0.61547 29.4521
138 5CEO 50D 0.000009503 0.51912 29.7945
139 2PZI AXX 0.00000604 0.55339 30.137
140 4Y0X ADP 0.00000601 0.54606 30.137
141 3H9R TAK 0.00000115 0.60484 30.4795
142 4WOV 3SM 0.00001676 0.53281 30.4795
143 3KMW ATP 0.00002281 0.51339 30.6273
144 4X7Q 3YR 0.0000000007478 0.69289 30.8219
145 5LPB ADP 0.00000001684 0.68286 30.8219
146 4IDT T28 0.00000001631 0.65266 30.8219
147 5C03 AGS 0.00001121 0.51585 30.8219
148 4UAL 3FV 0.000000007625 0.65077 31.1644
149 5T8O 76Z 0.00000002409 0.6025 31.1644
150 4OH4 ANP 0.000000009208 0.64657 31.5068
151 5VCV 1N1 0.000000002585 0.60011 31.5068
152 1VJY 460 0.000000004411 0.52582 31.5068
153 5LPZ ADP 0.00000003086 0.62465 31.8493
154 3LXK MI1 0.000000007855 0.55289 31.8493
155 2OO8 RAJ 0.00003628 0.46736 31.8493
156 5USZ SKE 0.00000009596 0.51459 32.526
157 4EUU BX7 0.000000008148 0.55694 32.5342
158 1K3A ACP 0.000006827 0.55092 32.5342
159 5JGA 6KC 0.00000002204 0.50298 32.5342
160 4CLI 5P8 0.0000004801 0.42386 32.5342
161 4YZN 4K5 0.00000000211 0.61193 32.7526
162 3V8S 0HD 0.00000003548 0.63771 32.8767
163 3KN5 ANP 0.0000003752 0.60941 32.8767
164 4WNK 453 0.0000002468 0.49505 32.8767
165 1U59 STU 0.000000000488 0.70027 33.101
166 4DC2 ADE 0.000000005791 0.74698 33.2192
167 2QLU ADE 0.0000004089 0.65619 33.2192
168 5LI1 ANP 0.000000003781 0.61465 33.2192
169 1U5R ATP 0.000000247 0.6004 33.2192
170 5HX8 66P 0.000000001698 0.58059 33.2192
171 5LI9 ACP 0.000004979 0.52131 33.2192
172 5JFS 6K0 0.0000001644 0.44167 33.2192
173 4Y8D 49J 0.000000005696 0.65536 33.5616
174 5HVJ ANP 0.0000007614 0.63261 33.5616
175 3PLS ANP 0.0000002159 0.60299 33.5616
176 5U6C 7YS 0.00000003531 0.58388 33.5616
177 4P5Z Q7M 0.0000003284 0.44425 33.5616
178 5HES 032 0.00000005326 0.64319 33.9041
179 3LXN MI1 0.000000003587 0.63091 33.9041
180 4GJ3 0XP 0.000000002213 0.53782 33.9041
181 5DBX ANP 0.00002595 0.52399 33.9041
182 4Y93 746 0.000005336 0.47435 33.9041
183 3ORK AGS 0.000006959 0.4743 33.9041
184 4YMJ 4EJ 0.00000002383 0.70853 34.2466
185 3CY2 MB9 0.000000002468 0.61088 34.2466
186 4FF8 14S 0.00003171 0.52699 34.2466
187 4N70 2HX 0.00000002049 0.42785 34.2466
188 4E93 GUI 0.00000003511 0.50398 34.589
189 4E1Z 0MX 0.00000003227 0.57141 34.7079
190 3DLS ADP 0.00000001203 0.66836 34.9315
191 3KRL KRL 0.0000001959 0.55345 34.9315
192 3PP0 03Q 0.00000006099 0.53255 34.9315
193 5HCY 60D 0.0000004134 0.42425 34.9315
194 4M69 ANP 0.000005904 0.54785 35.274
195 2HY0 306 0.000000003278 0.70499 35.6164
196 4U44 3D9 0.000000004262 0.66085 35.6164
197 4BKJ STI 0.0000422 0.44833 35.6164
198 3TKI S25 0.0000000006543 0.43653 35.6164
199 2GU8 796 0.00000001047 0.41453 35.6164
200 3IDB ANP 0.000000005399 0.5964 35.9589
201 3FHI ANP 0.00000001203 0.55027 35.9589
202 2QCS ANP 0.00000001388 0.54893 35.9589
203 4QMN DB8 0.00000005683 0.47288 35.9589
204 4WB7 ATP 0.00000003947 0.4713 35.9589
205 4XV1 904 0.0000005237 0.4624 35.9589
206 1RE8 BD2 0.00000001365 0.43714 35.9589
207 4EWH T77 0.00000003491 0.53123 36
208 3SXS PP2 0.000001115 0.53524 36.194
209 5AX9 4KT 0.0000000001144 0.72697 36.3014
210 1JPA ANP 0.0000001845 0.66877 36.3014
211 5MJA 7O3 0.0000002547 0.60827 36.3014
212 4WB6 ATP 0.00000001637 0.54657 36.3014
213 1ZY5 ANP 0.000005247 0.54164 36.3014
214 1OPK P16 0.0000000165 0.50895 36.3014
215 4FL3 ANP 0.0000003454 0.54604 36.6438
216 2Y6O 1N1 0.0000002617 0.54935 36.7698
217 3BU5 ATP 0.0000001342 0.59801 36.9863
218 4G17 0VN 0.0000007212 0.58779 36.9863
219 2X2M X2M 0.00000005978 0.57493 36.9863
220 3EKK GS2 0.00000006522 0.46633 36.9863
221 3GGF GVD 0.000000004867 0.68617 37.3288
222 2XVD AS6 0.0000003641 0.4958 37.3288
223 4BHN BH9 0.000000001189 0.64871 37.6712
224 4CQE CQE 0.0000001513 0.55677 37.7698
225 3C1X CKK 0.000009143 0.49207 38.0137
226 5JKG 6LF 0.0000001582 0.44904 38.0137
227 5NKB 8ZT 0.0000002197 0.43734 38.0137
228 2A19 ANP 0.0000001266 0.64117 38.3803
229 2H8H H8H 0.00000002085 0.63148 38.6986
230 2PVF ACP 0.0000001266 0.61325 38.6986
231 5EOB 5QQ 0.000003745 0.60632 38.6986
232 4I94 ANP 0.0000002547 0.59981 38.6986
233 3RI1 3RH 0.00000005862 0.5357 38.6986
234 1Y57 MPZ 0.000001642 0.51093 38.6986
235 1BYG STU 0.00000002393 0.65482 38.8489
236 5H2U 1N1 0.00000373 0.53713 39.3258
237 3VRY B43 0.0000007945 0.50327 39.3836
238 2WQN ADP 0.0001153 0.49392 39.3836
239 4TWP AXI 0.000000004949 0.45106 39.4834
240 5DA3 58V 0.0000005897 0.60936 39.6226
241 4A4X JUP 0.0000003607 0.50716 39.7849
242 5FBN 5WF 0.000001551 0.44294 39.8524
243 3G5D 1N1 0.00000009644 0.4105 39.8601
244 4XLI 1N1 0.00000002417 0.64509 39.9254
245 3M2W L8I 0.00000002635 0.66296 40.0685
246 4K33 ACP 0.0000003071 0.56889 40.0685
247 4Y85 499 0.0000001366 0.61179 40.411
248 3GQI ACP 0.0000001349 0.59708 40.411
249 5UR1 YY9 0.0000002053 0.43081 40.411
250 5UOX 8GY 0.000000001544 0.62978 40.5904
251 3SRV S19 0.000000008418 0.66537 40.7942
252 2OFV 242 0.00000001701 0.48995 40.7942
253 4CSV STI 0.0000004857 0.52753 41.0909
254 5TA6 79D 0.0000001012 0.51229 41.4384
255 4L9I 8PR 0.0002946 0.46419 41.4384
256 2HK5 1BM 0.0000001282 0.57357 41.8519
257 3GNI ATP 0.000002062 0.52307 42.1233
258 4U0I 0LI 0.0000001825 0.47856 42.1233
259 3ALN ANP 0.0000003955 0.55215 42.4658
260 2V7O DRN 0.000000001873 0.74103 42.8082
261 5LVP ATP 0.000002902 0.56817 42.8082
262 4ASE AV9 0.0000004647 0.49214 42.8082
263 4AG8 AXI 0.0000001003 0.45923 42.8082
264 4L3L 5FI 0.00000003745 0.51211 43.1507
265 3FHR P4O 0.00000002965 0.60901 43.4931
266 4OTH DRN 0.00000001651 0.59417 43.4931
267 2R5T ANP 0.0000001859 0.5524 43.4931
268 4JDI ANP 0.0000005335 0.54737 43.4931
269 2X4Z X4Z 0.0000006202 0.45665 43.4931
270 2F2U M77 0.000000003715 0.71411 43.8356
271 4KS7 X4Z 0.0000005268 0.52783 43.8356
272 4I6H 1C8 0.000007156 0.5241 43.8356
273 4YZC STU 0.000000000514 0.51623 43.8356
274 3PVW QRX 0.0000005694 0.49842 43.8356
275 5UKL SIX 0.00003465 0.43891 43.8356
276 5TO8 7FM 0.0000002409 0.44353 43.9716
277 2F57 23D 0.000000621 0.59073 44.1781
278 3TXO 07U 0.00000001375 0.66572 44.5205
279 3SLS ANP 0.0000001178 0.55996 44.5205
280 2YAB AMP 0.0000006257 0.55704 44.5205
281 2XK9 XK9 0.0000002935 0.465 44.5205
282 2ZV2 609 0.000000002109 0.72581 44.863
283 5IH9 6BF 0.0000001354 0.47027 44.863
284 3DAK ANP 0.000007812 0.5409 45.1724
285 2VN9 GVD 0.000000009194 0.70728 45.2055
286 1XJD STU 0.0000000001326 0.70456 45.2055
287 1PHK ATP 0.00000004433 0.60281 45.2055
288 4AT3 LTI 0.0000005159 0.48013 45.2055
289 2WEL K88 0.0000001909 0.66023 45.5479
290 4JR7 GNP 0.00000001022 0.64365 45.5479
291 4F9C 0SX 0.0000001491 0.6101 45.5479
292 5JZJ AN2 0.00000006484 0.62612 45.8904
293 2J7T 274 0.00000001482 0.52064 45.8904
294 4FG8 ATP 0.000004058 0.51585 45.8904
295 5N87 N66 0.00000001051 0.4906 45.8904
296 5DEY 59T 0.0000009191 0.43555 45.8904
297 3AQV TAK 0.0000006723 0.56784 46.0145
298 3HMO STU 0.00000002591 0.64376 46.2329
299 2VZ6 FEF 0.0000001274 0.63119 46.2329
300 4BFM ANP 0.00000007088 0.58259 46.2329
301 4USF 6UI 0.0000005334 0.51926 46.2329
302 3MVH WFE 0.00000004766 0.50629 46.2329
303 4WNP 3RJ 0.00000000002671 0.80197 46.3415
304 4D2S DYK 0.000000002206 0.71297 46.4789
305 5A6N U7E 0.000003384 0.556 46.6431
306 2YAK OSV 0.0000006734 0.47746 46.6667
307 3C0G 3AM 0.00000008224 0.64001 46.9178
308 4G31 0WH 0.0000008514 0.44648 47.2603
309 3E8N VRA 0.0000001599 0.42068 47.2603
310 3E8N ATP 0.0000001599 0.42068 47.2603
311 2Z7R STU 0.0000000009748 0.63785 47.9452
312 1Q8Y ADE 0.000001781 0.59556 47.9452
313 1Q8Y ADP 0.00000006126 0.58509 47.9452
314 2RIO ADP 0.00000008937 0.61995 48.2877
315 4NW6 2NS 0.00000000137 0.53038 48.2877
316 5DH3 5BS 0.0000001017 0.57563 48.6301
317 3IGO ANP 0.000005793 0.49716 48.6301
318 4C2V YJA 0.000000201 0.49169 49.1228
319 3SXF BK5 0.000009365 0.41848 49.3151
320 2WEI VGG 0.00005826 0.50135 49.4774
321 2WU6 DKI 0.000000001076 0.62687 49.6575
322 3HZT J60 0.000000268 0.62566 49.6575
323 5X8I SQZ 0.0000000022 0.67289 50
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