Receptor
PDB id Resolution Class Description Source Keywords
4G17 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF CK1G3 WITH 2-[(4-TERT-BUTYLPHENYL)AMINO BENZIMIDAZOLE-6-CARBONITRILE HOMO SAPIENS CK1G KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR C
Ref.: 2-PHENYLAMINO-6-CYANO-1H-BENZIMIDAZOLE-BASED ISOFOR SELECTIVE CASEIN KINASE 1 GAMMA (CK1G)INHIBITORS BIOORG.MED.CHEM.LETT. V. 22 5392 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0VN A:401;
Valid;
none;
ic50 = 0.029 uM
290.362 C18 H18 N4 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G17 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF CK1G3 WITH 2-[(4-TERT-BUTYLPHENYL)AMINO BENZIMIDAZOLE-6-CARBONITRILE HOMO SAPIENS CK1G KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR C
Ref.: 2-PHENYLAMINO-6-CYANO-1H-BENZIMIDAZOLE-BASED ISOFOR SELECTIVE CASEIN KINASE 1 GAMMA (CK1G)INHIBITORS BIOORG.MED.CHEM.LETT. V. 22 5392 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 4G17 ic50 = 0.029 uM 0VN C18 H18 N4 CC(C)(C)c1....
2 4G16 ic50 = 0.14 uM 0VM C20 H12 F3 N5 O c1cc(c(nc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 4G17 ic50 = 0.029 uM 0VN C18 H18 N4 CC(C)(C)c1....
2 4G16 ic50 = 0.14 uM 0VM C20 H12 F3 N5 O c1cc(c(nc1....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4XH0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 4XHG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4KBA ic50 = 654 nM 1QM C18 H17 F N4 O Cn1cc(c(n1....
4 4KBC - 1QJ C15 H12 F N3 O c1cc(ccc1c....
5 4TWC - 37J C20 H11 F6 N5 O3 S c1ccc(c(c1....
6 4HNF ic50 = 711 nM 16W C17 H18 Cl N5 O2 c1cc(cc(c1....
7 4BTK Kd = 0.24 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
8 5IH5 ic50 = 0.5 uM AUE C12 H10 Cl N7 c1cc(cc(c1....
9 5MQV ic50 = 8 nM D5Q C29 H26 F N5 O3 S Cn1cc(cc1C....
10 3UZP - 0CK C19 H20 F N5 c1cc(ccc1c....
11 5W4W ic50 = 8 nM 9WG C18 H15 F N4 O Cn1cc(c(n1....
12 4TW9 ic50 = 0.02 uM 386 C20 H10 F5 N5 O5 S c1ccc(c(c1....
13 5IH6 ic50 = 2.5 uM AUG C12 H10 Br N7 c1cc(cc(c1....
14 3UYT - 0CK C19 H20 F N5 c1cc(ccc1c....
15 4KB8 ic50 = 3040 nM 1QN C17 H17 F N4 CNCc1cc(cc....
16 4KBK ic50 > 1000 nM 1QG C19 H19 F N4 O Cn1cc(c(n1....
17 4NFN ic50 = 120 nM 2KC C19 H23 Br N6 O CC1(CCN(CC....
18 2CSN Ki = 39 uM CKI C11 H12 Cl N3 O2 S c1cc(c2ccn....
19 1CSN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 4G17 ic50 = 0.029 uM 0VN C18 H18 N4 CC(C)(C)c1....
21 4G16 ic50 = 0.14 uM 0VM C20 H12 F3 N5 O c1cc(c(nc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0VN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0VN 1 1
2 0VM 0.52439 0.615385
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G17; Ligand: 0VN; Similar sites found: 257
This union binding pocket(no: 1) in the query (biounit: 4g17.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C1P ADP 0.001302 0.44265 1.30719
2 1VKF CIT 0.01564 0.40621 1.59574
3 1IOW PHY 0.002613 0.45124 1.63399
4 4GYI ADP 0.00004181 0.51152 1.81818
5 3WVR AMP 0.0006336 0.45188 1.81818
6 2PUL ACP 0.000001356 0.55743 2.12121
7 3X01 AMP 0.00003295 0.542 2.12121
8 3I0O ADP 0.002274 0.43632 2.12121
9 5COU ATP 0.004069 0.41774 2.12121
10 1ZTH ADP 0.000004406 0.56462 2.32558
11 1ZP9 ATP 0.00001339 0.52727 2.32558
12 2YW2 ATP 0.001864 0.40383 2.42424
13 4CS9 AMP 0.003001 0.42232 2.6455
14 4L2I NAD 0.02096 0.4175 2.6616
15 2PYW ADP 0.000002619 0.50688 2.72727
16 3VOT ADP 0.00007814 0.50557 2.72727
17 1M0W ANP 0.0007459 0.44869 2.72727
18 4TM3 FAD 0.01924 0.43376 2.72727
19 4YZ5 SLT 0.0139 0.41137 2.72727
20 4ME6 ADP 0.01561 0.40599 2.72727
21 5KO1 6UY 0.00006924 0.48307 2.82686
22 3PN1 IVH 0.0003935 0.43728 2.83019
23 3VPD ANP 0.0003903 0.423 2.84698
24 5AYV KPL 0.03018 0.40131 2.91262
25 2GQR ADP 0.006284 0.4002 2.95359
26 5I35 ANP 0.0000178 0.51059 3.0303
27 3UDZ ADP 0.000006573 0.5063 3.0303
28 2YRX AMP 0.003497 0.44099 3.0303
29 2IO8 ADP 0.0001759 0.42079 3.0303
30 2ZL7 FUC GAL NGA 0.0228 0.40072 3.05085
31 4LH7 1X8 0.0009316 0.46044 3.09598
32 3VEH 0GA 0.007197 0.40648 3.10421
33 4UWH JXM 0.005583 0.4093 3.33333
34 5IQD GNP 0.005477 0.43789 3.60656
35 5IQD RIO 0.00577 0.43789 3.60656
36 5GZ9 ANP 0.0001784 0.42879 3.60656
37 4GC1 MAN MAN 0.02103 0.40785 3.62319
38 4OCV ANP 0.0002992 0.44271 3.63636
39 3TII ANP 0.001673 0.44263 3.63636
40 2CFM AMP 0.00137 0.44674 3.93939
41 3VSV XYS 0.003938 0.44106 3.93939
42 3GNI ATP 0.0002826 0.43473 3.93939
43 1CKN GTP 0.00493 0.42515 3.93939
44 4DFU QUE 0.002021 0.44958 4.03727
45 1GSA ADP 0.0001102 0.43674 4.11392
46 1W2D ADP 0.0000589 0.51137 4.15094
47 1AUX AGS 0.001221 0.42349 4.18006
48 2WBV SIA 0.005735 0.44535 4.2328
49 4U98 ACP 0.0008064 0.43867 4.24242
50 3TY5 ATP 0.002139 0.43758 4.24242
51 3TY5 ADP 0.005417 0.40989 4.24242
52 2VPQ ANP 0.0008978 0.40409 4.24242
53 3LQV ADE 0.0107 0.41306 4.34783
54 4R78 AMP 0.00004922 0.52231 4.53074
55 2IF8 ADP 0.000008168 0.56896 4.54545
56 5VZ0 ADP 0.000737 0.44142 4.54545
57 5DXT 5H5 0.003315 0.40423 4.84848
58 4ZS4 ATP 0.0005108 0.43132 4.88599
59 2BKK ADP 0.0003206 0.45746 4.92424
60 3VPB ADP 0.0000484 0.43465 4.96454
61 3VPC ADP 0.0003289 0.42669 4.96454
62 5W2I ADP 0.00004998 0.43752 5.05837
63 5W2I I3P 0.00004998 0.43752 5.05837
64 1GXS DKA 0.01485 0.40682 5.06329
65 3O7B SAH 0.003409 0.42542 5.32787
66 3PDT ADP 0.001811 0.43134 5.45455
67 4ZGP ADP 0.005599 0.40319 5.46075
68 5K2M ADP 0.000465 0.4114 5.49451
69 1S68 AMP 0.002697 0.40022 5.62249
70 2QK4 ATP 0.0004084 0.4413 5.75758
71 2ATJ BHO 0.0125 0.40143 5.84416
72 2AQX ATP 0.0001806 0.43447 5.88235
73 5LFV SIA GAL NAG 0.01684 0.4004 6.62461
74 1IA9 ANP 0.0007681 0.42594 6.78571
75 3I7S PYR 0.01108 0.407 6.84932
76 4JEJ 1GP 0.01067 0.40041 6.96721
77 4O1P ANP 0.00002161 0.49465 6.9697
78 2FN1 PYR 0.006672 0.42318 6.9697
79 3KMW ATP 0.00089 0.43696 6.97674
80 3UIM ANP 0.0002344 0.45459 7.36196
81 4OAV ACP 0.00004314 0.4934 7.57576
82 4CC6 L5Y 0.0005449 0.47163 7.86164
83 5MW8 ATP 0.00001652 0.46835 7.87879
84 5VE5 GSH 0.01331 0.40546 7.87879
85 3SJK LYS PRO VAL LEU ARG THR ALA 0.002847 0.44871 7.89474
86 3CQL NAG 0.01745 0.40471 8.64198
87 5C4L 4XR 0.007766 0.42448 8.72274
88 5DBX ANP 0.00005972 0.50438 8.84146
89 4GLW 0XT 0.007034 0.41764 8.85246
90 1A5V Y3 0.02089 0.40115 8.86076
91 5USZ SKE 0.00005704 0.42318 8.99654
92 1TZD ADP 0.000005675 0.59204 9.09091
93 4IX4 ADP 0.00002606 0.52511 9.09091
94 4UX9 ANP 0.000003609 0.5057 9.39394
95 4IZY 1J2 0.000004578 0.50315 9.39394
96 3TTI KBI 0.000004801 0.45748 9.39394
97 2HGS ADP 0.001197 0.40004 9.69697
98 4CLI 5P8 0.00001829 0.56776 9.78593
99 3HAV ATP 0.002548 0.44644 10.0334
100 2BVE PH5 0.01681 0.41142 10.303
101 2V7O DRN 0.0000003179 0.62859 10.6061
102 2WEL K88 0.00001568 0.5619 10.6667
103 1K3A ACP 0.000007916 0.52751 10.7023
104 1JPA ANP 0.00000006819 0.70019 10.8974
105 5CKW ANP 0.00001247 0.54326 10.9091
106 2VN9 GVD 0.000000123 0.64861 10.9635
107 3BU5 ATP 0.000008831 0.51245 11.1111
108 2XVD AS6 0.00002874 0.42129 11.2583
109 4AUA 4AU 0.00006078 0.48966 11.4007
110 2X2M X2M 0.000009439 0.48185 11.465
111 1OPK P16 0.00002891 0.412 11.5152
112 3O5N BR0 0.002844 0.44427 11.6071
113 3UEC ALA ARG TPO LYS 0.02518 0.4029 11.6438
114 1OBD ATP 0.006517 0.41034 12.0915
115 4NST ADP 0.0000303 0.51697 12.1212
116 5EFQ ADP 0.00002415 0.49327 12.1212
117 2QLU ADE 0.0004364 0.49124 12.4204
118 5MJA 7O3 0.00001217 0.52914 12.459
119 4ZVC BEZ 0.01192 0.40638 12.6984
120 2Y6O 1N1 0.000008044 0.48333 12.7148
121 4E1Z 0MX 0.00005791 0.44885 12.7148
122 4YZC STU 0.000002271 0.42082 12.7273
123 3TDV GDP 0.001575 0.42159 13.0719
124 4Q5H ANP 0.0002788 0.44988 13.1579
125 3ALN ANP 0.00001979 0.48127 13.4557
126 5LI9 ACP 0.000002104 0.52481 13.6364
127 5LI1 ANP 0.000001544 0.50716 13.6364
128 4AZT LY2 0.0004398 0.47008 13.6364
129 4AZW ATP 0.001522 0.41015 13.6364
130 4XLI 1N1 0.000003017 0.54289 13.806
131 4DC2 ADE 0.00000008542 0.68283 13.9394
132 4O4F ATP 0.0004406 0.40159 14.1129
133 5LPZ ADP 0.000002501 0.53411 14.2424
134 2VZ6 FEF 0.00002691 0.52035 14.6965
135 4CRL C1I 0.000004924 0.42279 14.8485
136 5DZT AMP 0.0003465 0.4889 15.1515
137 4CYI ATP 0.0004127 0.4262 15.1515
138 2ZV2 609 0.00000024 0.62438 15.7576
139 4IDT T28 0.0000009366 0.56605 15.7576
140 3E7O 35F 0.000004017 0.43347 15.7576
141 2CCV A2G 0.02499 0.40632 15.8416
142 5LPB ADP 0.0000008469 0.59849 15.8784
143 3SLS ANP 0.00006879 0.45328 16.1184
144 1ZY5 ANP 0.0002318 0.46255 16.5016
145 5AVF TAU 0.004439 0.42737 16.7315
146 4WW7 AMP 0.00004595 0.45447 16.8582
147 2WU6 DKI 0.0000003938 0.52527 16.9697
148 3H9R TAK 0.00002664 0.53525 17.4312
149 3EKK GS2 0.000003302 0.41212 17.5896
150 3C1X CKK 0.0004884 0.41665 17.8788
151 5CEO 50D 0.0000141 0.53213 18
152 5X8I SQZ 0.0000001217 0.58646 18.1818
153 2A19 ANP 0.000003308 0.57051 18.3099
154 5EOB 5QQ 0.000222 0.52314 18.4953
155 4U0I 0LI 0.00005324 0.40131 18.7302
156 4L9I 8PR 0.001309 0.43019 19.0909
157 4WNK 453 0.0001506 0.4004 19.0909
158 5HES 032 0.0000003083 0.61697 19.2182
159 5MY8 RXZ 0.000007458 0.46301 19.697
160 5VC5 96M 0.00007016 0.4268 20.0692
161 3PLS ANP 0.00006262 0.48715 20.1342
162 1PHK ATP 0.00002037 0.48534 20.1342
163 4ASE AV9 0.000006217 0.44647 20.303
164 3VHE 42Q 0.00003097 0.41385 20.303
165 2WEI VGG 0.00002953 0.51182 20.5575
166 2B9H ADP 0.000002742 0.56748 20.6061
167 2B9F ADP 0.000001969 0.53836 20.6061
168 2B9J ADP 0.000008114 0.52448 20.6061
169 2B9I ADP 0.000009847 0.5096 20.6061
170 3VRY B43 0.00000616 0.46677 20.6061
171 1CM8 ANP 0.00000425 0.53616 20.9091
172 5LXC 7AA 0.0000001404 0.61636 21.2121
173 1U5R ATP 0.000004874 0.5347 21.2121
174 3LXK MI1 0.00001733 0.43915 21.4067
175 3F7Z 34O 0.0000001245 0.58837 21.8182
176 3ZRM ZRM 0.0000003385 0.57017 21.8182
177 4NM5 ADP 0.0000004665 0.51589 21.8182
178 4YLL 4E3 0.000003211 0.49317 21.8182
179 2JLD AG1 0.000002125 0.43741 21.8182
180 3GC0 AMP 0.00001978 0.52651 22.1884
181 4QTB 38Z 0.000004596 0.45354 22.4242
182 1U59 STU 0.000003773 0.52812 22.6481
183 3PTG 932 0.00002652 0.49335 22.7273
184 1BYG STU 0.00001295 0.52793 23.0216
185 4H3P ANP 0.00002422 0.49594 23.0303
186 4H3Q ANP 0.000004714 0.4837 23.0303
187 5TA6 79D 0.000007169 0.45227 23.0303
188 4E93 GUI 0.000003865 0.43179 23.0303
189 3LXN MI1 0.00002822 0.47223 23.2704
190 3KRL KRL 0.0001391 0.44032 23.3333
191 1O9U ADZ 0.0000004756 0.64826 23.6364
192 5HX8 66P 0.00004071 0.43543 24.1722
193 3TXO 07U 0.0000007112 0.58465 24.2424
194 4LOO SB4 0.000317 0.44856 24.5455
195 2HK5 1BM 0.00001238 0.48591 25.1852
196 3SXS PP2 0.00002043 0.47846 25.7463
197 5C03 AGS 0.0002557 0.4518 25.7576
198 4OTH DRN 0.00001141 0.48079 26.3636
199 4GJ3 0XP 0.000005826 0.43441 26.4901
200 4WOV 3SM 0.0001979 0.48038 26.8139
201 4YMJ 4EJ 0.000006568 0.57793 26.9737
202 4AT3 LTI 0.00004518 0.41716 27.4247
203 5FBN 5WF 0.00003802 0.40299 27.6753
204 3HMO STU 0.000004685 0.53531 27.7778
205 3IGO ANP 0.000006779 0.4836 27.8788
206 5HQ0 LZ9 0.0000003948 0.54145 28.1457
207 5EKO N17 0.0003538 0.41608 28.1818
208 5AWM ANP 0.000001578 0.58571 28.4848
209 3PP0 03Q 0.00003074 0.43327 28.4848
210 5U6C 7YS 0.000006081 0.49223 28.5714
211 2F57 23D 0.000002311 0.56162 28.7066
212 5T8O 76Z 0.00000581 0.49925 28.7879
213 4BHN BH9 0.000003643 0.50617 29.0909
214 4K33 ACP 0.00008562 0.46215 29.2308
215 4Y85 499 0.00002307 0.50713 29.3939
216 5UKL SIX 0.0006822 0.47073 29.3939
217 3PVW QRX 0.00007789 0.42406 29.3939
218 4FL3 ANP 0.00001498 0.47719 29.697
219 4Y93 746 0.00008839 0.42779 29.697
220 1VJY 460 0.000006144 0.42689 30.033
221 3GQI ACP 0.000007963 0.51327 30.0613
222 4FG8 ATP 0.00005938 0.46113 30.1587
223 1XJD STU 0.0000008021 0.53993 30.303
224 4QMN DB8 0.0000009987 0.43281 30.3226
225 5N87 N66 0.00001262 0.40529 30.3514
226 3HZT J60 0.000001739 0.58372 31.5152
227 3RI1 3RH 0.00003503 0.44095 31.6294
228 5UR1 YY9 0.00003843 0.41602 32.1543
229 4D2S DYK 0.000000878 0.58889 33.8028
230 3GC8 B45 0.000004083 0.48983 33.9394
231 4CFU 2WC 0.0000006325 0.58694 34.9835
232 4BCQ TJF 0.000001229 0.59085 35.2159
233 4BCM T7Z 0.000006633 0.50376 35.2159
234 4BCN T9N 0.0000008955 0.58849 35.3333
235 5UOX 8GY 0.000007184 0.48747 35.4244
236 5JGA 6KC 0.00000143 0.44409 35.5556
237 5LMK 6ZK 0.000119 0.48458 35.6902
238 2F2U M77 0.00000188 0.58211 35.7576
239 4CSV STI 0.000112 0.4363 36
240 2H8H H8H 0.00000763 0.5157 36.0606
241 1Y57 MPZ 0.000002869 0.49029 36.0606
242 4I6H 1C8 0.0001201 0.46445 36.3636
243 3SRV S19 0.0000006938 0.56966 36.4621
244 4EWH T77 0.00003479 0.42593 36.7273
245 4AU8 Z3R 0.000005864 0.55875 36.8243
246 1UNH IXM 0.0000002807 0.59219 36.9863
247 3O0G 3O0 0.0000007212 0.58779 36.9863
248 5H2U 1N1 0.00000163 0.54272 37.0787
249 5DA3 58V 0.00001702 0.53687 37.3585
250 1V0O INR 0.0000007057 0.54473 39.2361
251 2QCS ANP 0.000007394 0.45007 40
252 1RE8 BD2 0.00004263 0.55189 40.303
253 3IDB ANP 0.000006583 0.47583 40.303
254 4WB6 ATP 0.000008092 0.44937 40.303
255 3FHI ANP 0.00001034 0.44628 40.303
256 2OFV 242 0.00006164 0.53197 41.1552
257 2PVF ACP 0.00004862 0.49068 46.6667
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