Receptor
PDB id Resolution Class Description Source Keywords
4BR3 2.2 Å EC: 2.7.1.32 DETERMINATION OF POTENTIAL SCAFFOLDS FOR HUMAN CHOLINE KINASE ALPHA 1 BY CHEMICAL DECONVOLUTION STUDIES HOMO SAPIENS TRANSFERASE
Ref.: DETERMINATION OF POTENTIAL SCAFFOLDS FOR HUMAN CHOL KINASE ALPHA 1 BY CHEMICAL DECONVOLUTION STUDIES CHEMBIOCHEM V. 14 1291 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 B:1460;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
U85 A:1458;
B:1458;
Valid;
Valid;
none;
none;
Kd = 1.9 uM
436.532 C26 H26 N7 CN(C)...
A4V A:1459;
B:1459;
Valid;
Valid;
none;
none;
submit data
226.257 C12 H12 N5 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EQY 2.5 Å EC: 2.7.1.32 CRYSTAL STRUCTURE OF CHOLINE KINASE ALPHA-1 BOUND BY 5-[(4-M DIAZEPAN-1-YL)METHYL]-2-[4-[(4-METHYL-1,4-DIAZEPAN-1-YL) M ETHYL]PHENYL]BENZENECARBONITRILE (COMPOUND 65) HOMO SAPIENS KINASE INHIBITOR DRUG TARGET TRANSFERASE-TRANSFERASE INHICOMPLEX
Ref.: NOVEL SMALL MOLECULE INHIBITORS OF CHOLINE KINASE I BY FRAGMENT-BASED DRUG DISCOVERY. J.MED.CHEM. V. 59 671 2016
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ZM9 - QMQ C30 H34 N7 CN(C)c1cc[....
2 5EQY Kd = 10 nM 5RA C27 H37 N5 CN1CCCN(CC....
3 7A04 - QTK C16 H19 N2 c1ccc(cc1)....
4 5FUT Kd = 352 nM PQ7 C34 H42 N4 CN(C)c1cc[....
5 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
6 4CG8 Kd = 0.11 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
7 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
8 5EQE Kd = 132 uM 5R8 C14 H23 N3 CN1CCCN(CC....
9 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)c1cc[....
10 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
11 7A06 - QTH C22 H23 N2 c1ccc(cc1)....
12 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
13 5EQP Kd = 4 uM 5R9 C16 H21 N3 CN1CCCN(CC....
14 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
15 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZM9 - QMQ C30 H34 N7 CN(C)c1cc[....
2 5EQY Kd = 10 nM 5RA C27 H37 N5 CN1CCCN(CC....
3 7A04 - QTK C16 H19 N2 c1ccc(cc1)....
4 5FUT Kd = 352 nM PQ7 C34 H42 N4 CN(C)c1cc[....
5 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
6 4CG8 Kd = 0.11 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
7 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
8 5EQE Kd = 132 uM 5R8 C14 H23 N3 CN1CCCN(CC....
9 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)c1cc[....
10 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
11 7A06 - QTH C22 H23 N2 c1ccc(cc1)....
12 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
13 5EQP Kd = 4 uM 5R9 C16 H21 N3 CN1CCCN(CC....
14 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
15 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
16 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZM9 - QMQ C30 H34 N7 CN(C)c1cc[....
2 5EQY Kd = 10 nM 5RA C27 H37 N5 CN1CCCN(CC....
3 7A04 - QTK C16 H19 N2 c1ccc(cc1)....
4 5FUT Kd = 352 nM PQ7 C34 H42 N4 CN(C)c1cc[....
5 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
6 4CG8 Kd = 0.11 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
7 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
8 5EQE Kd = 132 uM 5R8 C14 H23 N3 CN1CCCN(CC....
9 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)c1cc[....
10 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
11 7A06 - QTH C22 H23 N2 c1ccc(cc1)....
12 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
13 5EQP Kd = 4 uM 5R9 C16 H21 N3 CN1CCCN(CC....
14 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
15 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
16 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: U85; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 U85 1 1
2 QMQ 0.619048 0.781818
3 GQG 0.445946 0.647059
Ligand no: 2; Ligand: A4V; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 A4V 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: U85; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: A4V; Similar ligands found: 386
No: Ligand Similarity coefficient
1 HHV 0.9657
2 9E3 0.9548
3 12R 0.9537
4 EXG 0.9468
5 RE4 0.9450
6 L21 0.9432
7 BC3 0.9430
8 CUH 0.9430
9 H35 0.9387
10 4WF 0.9365
11 ZIP 0.9354
12 FUZ 0.9334
13 M02 0.9314
14 4GU 0.9293
15 EMU 0.9285
16 MBP 0.9283
17 3AK 0.9281
18 3WK 0.9281
19 M01 0.9268
20 HVE 0.9262
21 DE7 0.9253
22 AEY 0.9250
23 CMU 0.9240
24 FNA 0.9239
25 HA6 0.9236
26 3Y7 0.9233
27 B5A 0.9217
28 UN4 0.9213
29 AUY 0.9212
30 S0I 0.9209
31 GNG 0.9207
32 3D1 0.9201
33 B4L 0.9190
34 BIE 0.9189
35 V15 0.9189
36 6J5 0.9188
37 LJ4 0.9188
38 0OO 0.9188
39 848 0.9185
40 MDR 0.9182
41 QC1 0.9182
42 1Q4 0.9181
43 7VY 0.9178
44 Q5M 0.9168
45 3IP 0.9167
46 WA2 0.9166
47 ZEZ 0.9159
48 3WN 0.9159
49 3WO 0.9159
50 3B4 0.9156
51 ZEA 0.9153
52 Q9P 0.9153
53 2L2 0.9150
54 JO8 0.9150
55 69K 0.9149
56 NIY 0.9147
57 GXG 0.9147
58 RK4 0.9147
59 AC2 0.9147
60 7PJ 0.9144
61 E9S 0.9133
62 CHQ 0.9125
63 RNK 0.9124
64 DYZ 0.9123
65 2LT 0.9118
66 P2L 0.9117
67 50Q 0.9117
68 8OB 0.9110
69 HO6 0.9105
70 5F1 0.9099
71 2J5 0.9099
72 8OE 0.9099
73 GNW 0.9088
74 LI4 0.9087
75 5E4 0.9083
76 92O 0.9077
77 WL3 0.9073
78 MUK 0.9071
79 0OP 0.9069
80 CKI 0.9065
81 CC5 0.9063
82 531 0.9059
83 3L1 0.9057
84 CDY 0.9053
85 VJJ 0.9051
86 TRP 0.9049
87 IM4 0.9047
88 E9P 0.9042
89 3WJ 0.9033
90 4P8 0.9030
91 OSB 0.9027
92 XIF XYP 0.9025
93 DBS 0.9025
94 ONZ 0.9024
95 9F8 0.9020
96 GZV 0.9015
97 GA2 0.9015
98 C6Z 0.9007
99 6J9 0.9004
100 GXD 0.8999
101 AX4 0.8999
102 2KU 0.8996
103 L3L 0.8993
104 6HP 0.8991
105 LLG 0.8989
106 WCU 0.8986
107 KWB 0.8983
108 ELH 0.8976
109 1DA 0.8975
110 ID8 0.8973
111 NOS 0.8973
112 536 0.8972
113 5AD 0.8969
114 2FA 0.8968
115 A4G 0.8967
116 MJ5 0.8966
117 ADN 0.8965
118 5OU 0.8964
119 JA3 0.8964
120 QTS 0.8960
121 DTE 0.8960
122 TCL 0.8956
123 4UO 0.8954
124 TCC 0.8952
125 ITW 0.8950
126 FPL 0.8946
127 JNW 0.8946
128 G6P 0.8945
129 3LJ 0.8945
130 43F 0.8944
131 2LX 0.8943
132 GMP 0.8940
133 TH4 0.8936
134 SRE 0.8935
135 FB4 0.8932
136 NWL 0.8931
137 XYP XYP 0.8931
138 ON1 0.8931
139 4VT 0.8931
140 PLP 0.8930
141 56N 0.8929
142 CQW 0.8923
143 FMB 0.8922
144 9W5 0.8920
145 9DI 0.8920
146 F0C 0.8920
147 CTE 0.8919
148 3IB 0.8916
149 PVQ 0.8916
150 2L1 0.8913
151 5N5 0.8912
152 AZY 0.8911
153 C0H 0.8911
154 PMP 0.8910
155 5FD 0.8909
156 FTU 0.8908
157 KYN 0.8906
158 1YO 0.8906
159 X04 0.8906
160 RGG 0.8905
161 J47 0.8905
162 AX8 0.8901
163 TCW 0.8898
164 PW1 0.8897
165 AKD 0.8897
166 AJD 0.8896
167 QUB 0.8893
168 DAH 0.8891
169 TQ3 0.8891
170 IM5 0.8890
171 IMH 0.8890
172 5AV 0.8889
173 XYP XIF 0.8888
174 MW5 0.8888
175 PVK 0.8887
176 PLR 0.8885
177 IMQ 0.8884
178 XDL XYP 0.8884
179 YOF 0.8883
180 M77 0.8883
181 IQU 0.8882
182 0QV 0.8882
183 CPW 0.8881
184 TOM 0.8880
185 FY8 0.8880
186 DIH 0.8878
187 MXD 0.8878
188 EQA 0.8878
189 PUR 0.8874
190 MPP 0.8874
191 KLV 0.8873
192 B4O 0.8870
193 3IL 0.8869
194 N1Y 0.8868
195 CH8 0.8867
196 BG6 0.8866
197 EKH 0.8864
198 S7D 0.8863
199 NWD 0.8863
200 TBN 0.8862
201 BZM 0.8861
202 6J3 0.8860
203 CJZ 0.8857
204 NAR 0.8855
205 XIL 0.8853
206 78P 0.8852
207 FWD 0.8846
208 BB4 0.8846
209 A6H 0.8845
210 5I5 0.8844
211 BGP 0.8844
212 IQP 0.8844
213 PXP 0.8840
214 YUG 0.8833
215 JD7 0.8832
216 GAT 0.8829
217 C4F 0.8829
218 U8K 0.8829
219 TOP 0.8827
220 5WN 0.8821
221 5O5 0.8820
222 22F 0.8820
223 2VQ 0.8819
224 1VQ 0.8818
225 TYP 0.8816
226 YIH 0.8815
227 XYS XYS 0.8814
228 OUB 0.8809
229 6XC 0.8804
230 XQI 0.8802
231 TZM 0.8802
232 BDJ 0.8800
233 ZYV 0.8798
234 XYP XYS 0.8797
235 96Z 0.8794
236 3AD 0.8793
237 CGW 0.8793
238 SOJ 0.8793
239 4EU 0.8788
240 5WS 0.8779
241 MMS 0.8778
242 H4B 0.8777
243 B23 0.8777
244 B41 0.8776
245 IMK 0.8774
246 4Z9 0.8772
247 7ZL 0.8770
248 AGV 0.8770
249 DCN 0.8766
250 M6P 0.8765
251 9VQ 0.8765
252 14W 0.8763
253 5ID 0.8762
254 XDN XYP 0.8762
255 XYP XDN 0.8762
256 R9G 0.8761
257 11X 0.8760
258 P1Y 0.8759
259 AX5 0.8758
260 CUQ 0.8757
261 FT1 0.8757
262 LTN 0.8757
263 LQG 0.8757
264 5JT 0.8755
265 B1T 0.8754
266 I2E 0.8751
267 TQ4 0.8750
268 TOH 0.8750
269 4K2 0.8750
270 W8G 0.8749
271 NAL 0.8749
272 TQL 0.8749
273 FT2 0.8747
274 JMQ 0.8747
275 QTV 0.8746
276 JPB 0.8740
277 IBC 0.8736
278 G30 0.8735
279 TLG 0.8735
280 4R1 0.8734
281 5P7 0.8732
282 GLP 0.8728
283 7Z9 0.8728
284 MTP 0.8724
285 6Q3 0.8724
286 HRX 0.8721
287 DTR 0.8720
288 MBY 0.8719
289 HX8 0.8718
290 IQS 0.8717
291 QIF 0.8717
292 CG8 0.8716
293 1BY 0.8716
294 BWD 0.8716
295 ZYW 0.8715
296 VGG 0.8712
297 3VW 0.8711
298 H7S 0.8710
299 LR2 0.8710
300 A7Q 0.8705
301 OX2 0.8704
302 94M 0.8703
303 CWD 0.8702
304 IKY 0.8702
305 6NZ 0.8699
306 HBI 0.8694
307 7W7 0.8691
308 FC3 0.8689
309 25K 0.8689
310 MQ1 0.8686
311 LRT 0.8686
312 67Y 0.8686
313 X0T 0.8686
314 MUX 0.8682
315 PRH 0.8681
316 5P3 0.8680
317 HPR 0.8680
318 FVV 0.8680
319 BDI 0.8680
320 2AN 0.8679
321 9PL 0.8674
322 SLY 0.8671
323 PZP 0.8670
324 PLP PMP 0.8670
325 GI2 0.8668
326 PMM 0.8666
327 NXB 0.8664
328 G1N 0.8661
329 IOP 0.8660
330 F91 0.8658
331 JMS 0.8658
332 A7K 0.8657
333 Q9T 0.8655
334 F5C 0.8652
335 4YE 0.8652
336 LVP 0.8650
337 RVE 0.8647
338 S0F 0.8646
339 DBQ 0.8637
340 4GP 0.8635
341 1A6 0.8633
342 HJB 0.8633
343 NTF 0.8630
344 TLM 0.8629
345 Q2R 0.8629
346 55D 0.8629
347 ISC 0.8627
348 IXG 0.8625
349 QD0 0.8624
350 FLF 0.8624
351 3M8 0.8619
352 L12 0.8617
353 INI 0.8614
354 2TU 0.8614
355 P0P 0.8612
356 VIB 0.8611
357 EAT 0.8611
358 ZMG 0.8611
359 ASE 0.8608
360 IWD 0.8608
361 B21 0.8606
362 H2B 0.8598
363 NHT 0.8598
364 FCD 0.8596
365 9BF 0.8595
366 DUR 0.8593
367 DJL 0.8589
368 0X2 0.8586
369 5AE 0.8585
370 HO4 0.8584
371 CW6 0.8584
372 2P3 0.8582
373 TB8 0.8576
374 NPL 0.8570
375 5C1 0.8566
376 7NU 0.8562
377 C0Y 0.8561
378 O2Y 0.8560
379 7VF 0.8559
380 DCZ 0.8558
381 5V7 0.8555
382 RLG 0.8554
383 G8V 0.8548
384 FUC GAL 0.8544
385 XYP AHR 0.8543
386 2M7 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EQY; Ligand: 5RA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5eqy.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EQY; Ligand: 5RA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5eqy.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
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