Receptor
PDB id Resolution Class Description Source Keywords
3PTG 2.43 Å EC: 2.7.11.24 DESIGN AND SYNTHESIS OF A NOVEL, ORALLY EFFICACIOUS TRI-SUBS THIOPHENE BASED JNK INHIBITOR HOMO SAPIENS JNK INHIBITOR THIOPHENE NEURODEGENERATION TRANSFERASE-TRAINHIBITOR COMPLEX
Ref.: DESIGN AND SYNTHESIS OF A NOVEL, ORALLY ACTIVE, BRA PENETRANT, TRI-SUBSTITUTED THIOPHENE BASED JNK INHI BIOORG.MED.CHEM.LETT. V. 21 1838 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
932 A:1;
Valid;
none;
ic50 = 25 nM
367.425 C18 H17 N5 O2 S Cc1cs...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PTG 2.43 Å EC: 2.7.11.24 DESIGN AND SYNTHESIS OF A NOVEL, ORALLY EFFICACIOUS TRI-SUBS THIOPHENE BASED JNK INHIBITOR HOMO SAPIENS JNK INHIBITOR THIOPHENE NEURODEGENERATION TRANSFERASE-TRAINHIBITOR COMPLEX
Ref.: DESIGN AND SYNTHESIS OF A NOVEL, ORALLY ACTIVE, BRA PENETRANT, TRI-SUBSTITUTED THIOPHENE BASED JNK INHI BIOORG.MED.CHEM.LETT. V. 21 1838 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3PTG ic50 = 25 nM 932 C18 H17 N5 O2 S Cc1csc(c1c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4IZY ic50 = 6 nM 1J2 C24 H31 N5 O3 S CS(=O)(=O)....
2 4E73 ic50 = 0.049 uM 0NR C34 H34 N4 O4 COC(=O)C1=....
3 4HYS ic50 = 0.055 uM 1BJ C17 H19 N5 O c1ccc2c(c1....
4 4HYU ic50 = 6.2 nM 1BK C21 H27 N5 O4 S CS(=O)(=O)....
5 3PTG ic50 = 25 nM 932 C18 H17 N5 O2 S Cc1csc(c1c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4IZY ic50 = 6 nM 1J2 C24 H31 N5 O3 S CS(=O)(=O)....
2 4E73 ic50 = 0.049 uM 0NR C34 H34 N4 O4 COC(=O)C1=....
3 4HYS ic50 = 0.055 uM 1BJ C17 H19 N5 O c1ccc2c(c1....
4 4HYU ic50 = 6.2 nM 1BK C21 H27 N5 O4 S CS(=O)(=O)....
5 3PTG ic50 = 25 nM 932 C18 H17 N5 O2 S Cc1csc(c1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 932; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 932 1 1
2 34I 0.714286 0.955224
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PTG; Ligand: 932; Similar sites found: 285
This union binding pocket(no: 1) in the query (biounit: 3ptg.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C1P ADP 0.006645 0.40104 1.30719
2 2PYW ADP 0.00006095 0.44786 1.92837
3 5TT6 ATP 0.0002168 0.41058 1.92837
4 3PN1 IVH 0.001798 0.43272 2.20126
5 4CC6 L5Y 0.004821 0.41815 2.20126
6 2CFM AMP 0.0005423 0.4535 2.20386
7 1U6R IOM 0.001823 0.44406 2.20386
8 3UDZ ADP 0.000114 0.43642 2.20386
9 4OEV OXL 0.01305 0.40505 2.20386
10 4UWH JXM 0.004901 0.40164 2.20386
11 2Z48 NGA 0.01292 0.40009 2.20386
12 4D4U FUC NDG GAL FUC 0.009523 0.40868 2.22222
13 4D52 GIV 0.008552 0.40831 2.22222
14 1IOW PHY 0.01308 0.429 2.28758
15 1S68 AMP 0.0007429 0.44994 2.40964
16 5I35 ANP 0.00004625 0.46873 2.47934
17 2GEK GDP 0.002368 0.4382 2.47934
18 4V36 LYN 0.01392 0.40322 2.68657
19 3VOT ADP 0.0004929 0.45578 3.0303
20 3WVR AMP 0.001564 0.42036 3.0303
21 3OV6 MK0 0.03833 0.40103 3.0303
22 1P9P SAH 0.01465 0.41309 3.06513
23 4CNG SAH 0.02243 0.40946 3.13725
24 1M0W ANP 0.003197 0.4343 3.30579
25 4C2C ALA ALA ALA 0.01995 0.40266 3.30579
26 1W2D ADP 0.001553 0.43288 3.39623
27 1AUX AGS 0.00139 0.40976 3.53698
28 4R78 AMP 0.00349 0.42482 3.55987
29 2PUL ACP 0.0000919 0.46208 3.58127
30 1OBD ATP 0.003043 0.41374 3.59477
31 5GZ9 ANP 0.0000002996 0.50355 3.60656
32 3AKK ADP 0.0005311 0.47934 3.69231
33 4WOV 3SM 0.00001712 0.51058 4.10095
34 5COU ATP 0.0002411 0.49144 4.11765
35 3SJK LYS PRO VAL LEU ARG THR ALA 0.0004152 0.48626 4.21053
36 4CS9 AMP 0.001512 0.44036 4.2328
37 4OUC 5ID 0.0000001534 0.57924 4.48179
38 5IQD RIO 0.001213 0.48681 4.59016
39 5IQD GNP 0.00115 0.48681 4.59016
40 5DMZ ADP 0.00001361 0.48217 4.6832
41 2IF8 ADP 0.002546 0.4368 4.6832
42 5VZ0 ADP 0.002515 0.40478 4.6832
43 3B6R CRN 0.0007414 0.44434 4.95868
44 3RE4 TO1 0.00009485 0.48958 5.03876
45 1TZD ADP 0.003979 0.42993 5.09091
46 3HAV ATP 0.001999 0.4432 6.02007
47 5DZT AMP 0.007407 0.41491 6.06061
48 3TTM PUT 0.006485 0.41814 6.06936
49 4LH7 1X8 0.002957 0.43713 6.19195
50 4O1P ANP 0.000002431 0.51122 6.33609
51 4CYI ATP 0.00000808 0.46833 6.33609
52 5CKW ANP 0.0005732 0.45244 6.33609
53 5MW8 ATP 0.0002811 0.41056 6.33609
54 2BKK ADP 0.003589 0.42947 6.43939
55 5USZ SKE 0.000001484 0.45304 6.57439
56 3I7V B4P 0.001861 0.42667 6.71642
57 2BVE PH5 0.01582 0.408 6.72269
58 2QK4 ATP 0.0007534 0.45647 6.88705
59 5C4L 4XR 0.0004347 0.50197 7.16511
60 5C4L SIS 0.006799 0.4402 7.16511
61 4GYI ADP 0.0008379 0.43486 7.43802
62 1IA9 ANP 0.0001633 0.43304 7.85714
63 4IX4 ADP 0.000001583 0.60702 8
64 3TDV GDP 0.0005227 0.42475 8.16993
65 3X01 AMP 0.005666 0.42184 8.26446
66 4I94 ANP 0.000005826 0.50875 8.53994
67 4OAV ACP 0.0000006858 0.5426 8.81543
68 2WTX UDP 0.01888 0.42277 8.81543
69 2WTX VDO 0.01974 0.42277 8.81543
70 1Q6D GLC GLC 0.04221 0.40511 8.81543
71 5JFT ACE ASP GLU VAL ASP 0QE 0.01682 0.40122 8.83534
72 5M06 ADP 0.00005506 0.47515 9.05797
73 4XH0 ADP 0.000006357 0.56722 9.36639
74 1CKN GTP 0.006179 0.41301 9.39394
75 1CKM GTP 0.007011 0.4104 9.39394
76 3OII SAH 0.008726 0.42101 9.48617
77 4ZS4 ATP 0.0007387 0.4111 10.4235
78 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.02442 0.41248 10.5263
79 4WW7 AMP 0.000073 0.43044 10.6952
80 3VPB ADP 0.0002027 0.40243 10.7143
81 4MCC 21X 0.003424 0.44984 10.9756
82 1ZTH ADP 0.0008458 0.44631 11.6279
83 1ZP9 ATP 0.001498 0.42166 11.6279
84 3PDT ADP 0.001911 0.41548 11.6364
85 4Q5H ANP 0.001636 0.40425 12.069
86 3VHE 42Q 0.000001242 0.44303 12.2563
87 2XG5 EC2 0.0122 0.40628 12.3853
88 2XG5 EC5 0.0122 0.40628 12.3853
89 3HRD FAD 0.04619 0.40748 12.8378
90 2X2M X2M 0.0000001324 0.52477 14.3312
91 3Q60 ATP 0.0004883 0.43439 14.6006
92 3PVW QRX 0.000004242 0.44432 15.978
93 1VJY 460 0.0000008888 0.43585 18.1518
94 3GNI ATP 0.000002919 0.484 18.7328
95 4FL3 ANP 0.000002517 0.48589 19.2837
96 5UKL SIX 0.0001002 0.52973 19.3548
97 4EUU BX7 0.0000007072 0.46826 20.3762
98 4LRJ ANP 0.00006901 0.46181 20.7101
99 3QX9 ATP 0.009157 0.41403 21.0145
100 2IDO TMP 0.009595 0.41179 21.6867
101 4Y85 499 0.000002889 0.51167 21.988
102 5VC5 96M 0.0000001297 0.47936 22.4914
103 4G17 0VN 0.00002652 0.49335 22.7273
104 5T8O 76Z 0.000004586 0.48033 22.9226
105 4U44 3D9 0.000004817 0.50087 24.0964
106 4OTH DRN 0.000000002616 0.57106 24.3402
107 4BTK DTQ 0.000001472 0.60275 24.9258
108 5U6C 7YS 0.00000515 0.48245 25.0794
109 2CSN CKI 0.0000003661 0.476 25.2525
110 4Y0X ADP 0.000004367 0.51812 25.3444
111 3PP0 03Q 0.00002049 0.43165 25.4438
112 3C1X CKK 0.00006178 0.43388 25.6198
113 4CLI 5P8 0.000005013 0.61978 25.6881
114 4BKJ STI 0.00006057 0.41586 25.7143
115 4ASE AV9 0.0000008649 0.45635 25.779
116 4OH4 ANP 0.000000617 0.53208 25.8258
117 4IDT T28 0.0000002393 0.55656 25.8427
118 4Y93 746 0.00001854 0.43105 25.8953
119 5LPZ ADP 0.000002774 0.51369 25.9036
120 3UIM ANP 0.000007273 0.49508 26.0736
121 3VRY B43 0.00002076 0.43616 26.1708
122 4NFN 2KC 0.0000009473 0.53347 26.5372
123 4L9I 8PR 0.00005887 0.46626 26.7218
124 3KRL KRL 0.00000002741 0.53636 27.1642
125 5W4W 9WG 0.000006207 0.41616 27.1903
126 4KBA 1QM 0.0000479 0.41365 27.1903
127 3V8S 0HD 0.0000001095 0.56545 27.2727
128 2PZI AXX 0.000002626 0.5417 27.2727
129 4E93 GUI 0.000002612 0.4313 27.2727
130 4F9C 0SX 0.000006973 0.50609 27.4238
131 5LI9 ACP 0.000002357 0.49299 27.4286
132 2R5T ANP 0.000001175 0.49498 27.5482
133 4UAL 3FV 0.0000001617 0.64988 27.8237
134 4FF8 14S 0.001054 0.44108 27.8638
135 1U59 STU 0.00000001119 0.5959 27.8746
136 5EOB 5QQ 0.00008042 0.56536 28.2132
137 4K33 ACP 0.000007398 0.47561 28.3077
138 2PVF ACP 0.000001927 0.52635 28.4431
139 3H9R TAK 0.00004838 0.51309 28.4848
140 3GQI ACP 0.00001123 0.48545 28.5276
141 5LI1 ANP 0.00000003414 0.5368 28.5311
142 4PZ6 GMP 0.0008533 0.42901 28.5714
143 2OO8 RAJ 0.0005637 0.40122 28.7066
144 4AG8 AXI 0.00000005781 0.43792 28.7975
145 2HY0 306 0.000001055 0.5609 28.882
146 2F2U M77 0.000000005834 0.67607 28.9256
147 5LPB ADP 0.000009507 0.53413 29.0541
148 3TXO 07U 0.0000001308 0.58192 29.1785
149 3KMW ATP 0.00008529 0.458 29.4574
150 3FHR P4O 0.000008123 0.48082 29.4766
151 5HVJ ANP 0.00000003068 0.68552 29.5238
152 2H8H H8H 0.0000005706 0.53471 29.7521
153 1Y57 MPZ 0.00001624 0.44971 29.7521
154 4X7Q 3YR 0.00000006214 0.57026 29.8077
155 5UR1 YY9 0.0000001312 0.40184 29.9035
156 4QMN DB8 0.000001198 0.41301 30
157 3RI1 3RH 0.0000005301 0.46752 30.0319
158 4BHN BH9 0.0000001553 0.53056 30.2395
159 4YMJ 4EJ 0.0000003875 0.62893 30.2632
160 4YZN 4K5 0.000000003791 0.56041 30.3136
161 3HMO STU 0.0000000001049 0.68502 30.4094
162 5JGA 6KC 0.0000002704 0.44559 30.4762
163 3LXN MI1 0.0000002952 0.52462 30.5031
164 3GGF GVD 0.00000002663 0.61432 30.5648
165 5AX9 4KT 0.0000002885 0.54092 30.8442
166 3CY2 MB9 0.00000000408 0.54893 30.8917
167 1BYG STU 0.0000001691 0.58138 30.9353
168 5JKG 6LF 0.00000002951 0.43461 31.1897
169 3PLS ANP 0.000002288 0.52346 31.2081
170 4E1Z 0MX 0.000003269 0.46619 31.2715
171 4AT3 LTI 0.00001163 0.41308 31.7726
172 4GJ3 0XP 0.0000001663 0.45691 31.7881
173 3AQV TAK 0.0000004692 0.53263 31.8841
174 5DBX ANP 0.00002838 0.49891 32.0122
175 1K3A ACP 0.000008326 0.55651 32.107
176 3LXK MI1 0.000004282 0.44083 32.1101
177 4M69 ANP 0.0001148 0.51456 32.1555
178 5VCV 1N1 0.00000015 0.50641 32.4759
179 4USF 6UI 0.00001654 0.4415 32.5658
180 3C0G 3AM 0.0000004754 0.57376 32.7635
181 2XVD AS6 0.00001447 0.42301 32.7815
182 3SXS PP2 0.00000233 0.49358 32.8358
183 5KO1 6UY 0.00004948 0.47236 32.8622
184 5N87 N66 0.000000005615 0.46365 32.9073
185 1XJD STU 0.00000001442 0.57684 33.0435
186 5MJA 7O3 0.00006742 0.47375 33.1148
187 1RE8 BD2 0.0000009317 0.66172 33.1429
188 3IDB ANP 0.0000008786 0.49119 33.1429
189 2QCS ANP 0.000002864 0.4524 33.1429
190 3FHI ANP 0.000003355 0.44714 33.1429
191 3ORK AGS 0.00001148 0.43273 33.4405
192 4WB6 ATP 0.000004272 0.44824 33.7143
193 4JR7 GNP 0.0000001372 0.54999 34.1598
194 1OPK P16 0.000001162 0.43302 34.4353
195 4L3L 5FI 0.00000002762 0.71647 34.5395
196 2Z7R STU 0.0000000006635 0.59026 34.891
197 2HK5 1BM 0.00005222 0.44762 35.1852
198 4WNP 3RJ 0.000000001192 0.68366 35.1916
199 4A4X JUP 0.0000009769 0.46832 35.4839
200 1PHK ATP 0.000001642 0.50732 35.5705
201 1ZY5 ANP 0.000000941 0.53149 35.6436
202 3ALN ANP 0.00002145 0.46596 35.7798
203 4G31 0WH 0.000001217 0.41562 35.786
204 5CEO 50D 0.00001954 0.54756 36
205 2YAB AMP 0.000001141 0.61121 36.0111
206 4D2S DYK 0.00000001361 0.64062 36.2676
207 2A19 ANP 0.00000106 0.57558 36.2676
208 4Y8D 49J 0.0000002846 0.55041 36.3636
209 5TO8 7FM 0.000000337 0.4144 36.5248
210 2QLU ADE 0.00001152 0.54656 36.6242
211 4YZC STU 0.00000000127 0.46536 36.6391
212 5DEY 59T 0.0000006446 0.40731 36.7003
213 4NW6 2NS 0.0000000375 0.46468 36.8421
214 3DAK ANP 0.000003544 0.52227 36.8966
215 1JPA ANP 0.000007955 0.51429 37.1795
216 2OFV 242 0.000004099 0.61374 37.1841
217 5UOX 8GY 0.0000001183 0.52543 37.2694
218 2J7T 274 0.0000002839 0.44965 37.4172
219 5UIU 8CG 0.000005554 0.41503 37.4613
220 2RIO ADP 0.000007669 0.5043 37.741
221 5HES 032 0.000001437 0.61183 37.785
222 3MVH WFE 0.00000006027 0.4639 38.0117
223 3HZT J60 0.0000001047 0.61947 38.0165
224 3IGO ANP 0.000003353 0.47731 38.0165
225 2WU6 DKI 0.0000004001 0.5063 38.843
226 2WQN ADP 0.000008082 0.52003 39.3548
227 3M2W L8I 0.000001233 0.55965 39.4649
228 2V7O DRN 0.0000000965 0.64131 39.5833
229 5DH3 5BS 0.0000001366 0.53087 39.6825
230 4CRL C1I 0.0000006827 0.43173 39.9015
231 4JDI ANP 0.000002143 0.49151 40.1734
232 2Y6O 1N1 0.000007468 0.47131 40.2062
233 2WEL K88 0.000001122 0.60628 40.6728
234 4EWH T77 0.0000009685 0.45194 40.7273
235 5H2U 1N1 0.0002231 0.44404 40.824
236 3KN5 ANP 0.00000004167 0.66741 40.9231
237 4CSV STI 0.000001566 0.46984 41.0909
238 5DA3 58V 0.000007696 0.53822 41.1321
239 3SRV S19 0.0000001681 0.56827 41.1552
240 5LVP ATP 0.000001202 0.55782 41.1576
241 4BFM ANP 0.0000001364 0.53301 41.9162
242 4C2V YJA 0.000002194 0.43978 42.1053
243 3SXF BK5 0.000003244 0.40861 42.1488
244 5IH9 6BF 0.0000002682 0.42638 42.3881
245 4NST ADP 0.0000005275 0.62464 42.4501
246 2PVN P63 0.0000002444 0.46144 42.6136
247 3SLS ANP 0.000006086 0.47173 42.7632
248 4FG8 ATP 0.000009081 0.47043 42.8571
249 3ZRM ZRM 0.00000003685 0.57561 42.9752
250 5MY8 RXZ 0.000006778 0.44303 42.9752
251 4C2W ANP 0.0000004233 0.59269 43.0108
252 4YLL 4E3 0.00003268 0.4411 43.2133
253 5LXC 7AA 0.00000001966 0.68726 43.2507
254 4NM5 ADP 0.0000002373 0.49762 43.2507
255 4XLI 1N1 0.000008836 0.50051 43.6567
256 3OFM 4B0 0.0000005001 0.57279 43.7143
257 2VZ6 FEF 0.0000007177 0.56536 43.77
258 2JLD AG1 0.000000001766 0.48142 44.0771
259 2VN9 GVD 0.000000185 0.62789 44.186
260 2F57 23D 0.000001026 0.55117 44.4795
261 3F7Z 34O 0.0000000005498 0.64138 44.5714
262 4I6H 1C8 0.00001447 0.48445 44.8052
263 1Q8Y ADE 0.000008474 0.54902 44.9036
264 1Q8Y ADP 0.000007005 0.47817 44.9036
265 2YAK OSV 0.0000003273 0.45047 44.9123
266 5X8I SQZ 0.0000002703 0.54404 45.0867
267 1O9U ADZ 0.00000001814 0.70042 45.1429
268 3BU5 ATP 0.000001055 0.52729 45.4545
269 5HX8 66P 0.0000002118 0.48473 45.4545
270 3EKK GS2 0.00000151 0.41269 45.4545
271 4IJP 1EH 0.000001051 0.61584 45.5307
272 5EFQ ADP 0.0000002056 0.54776 45.5331
273 4XV1 904 0.00001139 0.40603 45.5479
274 4KS7 X4Z 0.00000291 0.47474 45.8904
275 5EYK 5U5 0.0000009946 0.45812 46.0145
276 2X4Z X4Z 0.000004071 0.6122 46.9595
277 5L8L ADP 0.000003639 0.5519 47.0175
278 5G1X ADP 0.000009264 0.4981 47.0175
279 5LXM ADP 0.000004603 0.51264 47.3498
280 4CQE CQE 0.00005298 0.43717 47.8417
281 2WEI VGG 0.00007368 0.47439 48.0836
282 5A6N U7E 0.0000001475 0.65511 48.4099
283 3GC0 AMP 0.000001035 0.55916 48.6322
284 5JZJ AN2 0.000001179 0.53254 48.8215
285 2ZV2 609 0.000002336 0.56185 48.9933
286 3E5A VX6 0.0000007652 0.47434 50
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