Receptor
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5H5 A:1101;
Valid;
none;
Ki = 0.2 nM
382.416 C19 H22 N6 O3 C[C@@...
EDO A:1102;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5UBR - 85S C26 H30 N8 O2 CC(=O)N1CC....
2 5DXT Ki = 0.2 nM 5H5 C19 H22 N6 O3 C[C@@H](C(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5UBR - 85S C26 H30 N8 O2 CC(=O)N1CC....
2 5DXT Ki = 0.2 nM 5H5 C19 H22 N6 O3 C[C@@H](C(....
50% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WXP ic50 = 3 nM GD9 C23 H27 N7 O3 S2 CS(=O)(=O)....
2 2WXL ic50 = 4.6 nM ZS4 C19 H21 F2 N7 O2 c1ccc2c(c1....
3 2WXO ic50 = 90 nM ZZP C22 H19 F N4 O4 S COC1=CC(=C....
4 5T2B ic50 = 5 nM 74O C19 H18 N8 Cn1c(nc(n1....
5 2WXF ic50 = 180 nM 039 C21 H15 Cl N6 O2 S COc1ccccc1....
6 5NCZ ic50 = 0.79 nM 8TN C24 H25 N7 O S CC1=CSC2=C....
7 4XE0 ic50 = 19 nM 40L C22 H18 F N7 O CC[C@@H](C....
8 2X38 ic50 = 130 nM IC8 C22 H19 N7 O Cc1ccccc1N....
9 5AE9 Ki = 0.0794 nM OKO C24 H28 N6 O5 S C[C@@H]1CN....
10 5AE8 Ki = 0.126 nM VVX C26 H28 N6 O CC(C)N1CCN....
11 5T2I ic50 = 2 nM 74J C20 H19 N9 O Cn1c(nc(n1....
12 2WXG ic50 = 0.7 nM ZZN C28 H22 F N7 O2 Cc1ccccc1N....
13 5NCY ic50 = 0.4 nM 8TK C21 H18 N6 O S CC1=CSC2=C....
14 4FUL - 0VU C22 H23 N5 O3 S c1cc(cc(c1....
15 4ANW ic50 = 18 nM O92 C18 H14 Cl F2 N5 O3 S CNC(=O)c1c....
16 4WWP ic50 = 0.12 uM 3VE C22 H18 Cl N7 Cc1c(cccn1....
17 4ANV ic50 = 441 nM 751 C28 H28 N4 O4 S COc1ccc(cc....
18 5JHB Kd = 873 nM 6K5 C18 H21 Cl F3 N7 O2 c1c(c(cnc1....
19 5G55 - 3QH C20 H18 N4 O Cc1ccc(cc1....
20 1E7V - LY2 C19 H17 N O3 c1ccc(cc1)....
21 2CHX - 090 C18 H16 N5 O3 COc1ccc2c(....
22 4WWO ic50 = 0.038 uM 3VD C22 H16 Cl F N6 C[C@@H](c1....
23 1E8Z - STU C28 H26 N4 O3 C[C@@]12[C....
24 3R7Q ic50 = 0.108 uM FAV C19 H14 Cl N O2 S CN(c1ccccc....
25 4GB9 - 0WR C28 H39 N9 O2 CC(C)(C1CC....
26 3ENE Ki = 0.57 uM NPZ C16 H13 N5 Cn1c2c(c(n....
27 3LJ3 ic50 = 43 nM WYE C22 H22 N4 O4 Cn1cc(c2c1....
28 2V4L ic50 = 1.5 uM ABJ C14 H15 N5 O CC(C)n1c2c....
29 4HVB - 19P C24 H26 N6 O3 Cc1ccc(cn1....
30 1E8W - QUE C15 H10 O7 c1cc(c(cc1....
31 1E8X - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 3ZVV ic50 = 915 uM XAZ C8 H10 N4 Cc1cc(n2c(....
33 5UBR - 85S C26 H30 N8 O2 CC(=O)N1CC....
34 5DXT Ki = 0.2 nM 5H5 C19 H22 N6 O3 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5H5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5H5 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DXT; Ligand: 5H5; Similar sites found: 199
This union binding pocket(no: 1) in the query (biounit: 5dxt.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZWS PLM 0.02286 0.40365 1.23839
2 4X7Q 3YR 0.003964 0.41446 1.28205
3 1M0W ANP 0.000219 0.4493 1.42566
4 4OPC PGT 0.0265 0.431 1.54525
5 4OPC FDA 0.02342 0.431 1.54525
6 2PT9 2MH 0.01748 0.4023 1.55763
7 3WVR AMP 0.01133 0.4014 1.566
8 4AZT LY2 0.000118 0.50486 1.58172
9 3DRW AMP 0.01623 0.40167 1.68776
10 2PUL ACP 0.001293 0.44018 1.76322
11 4Y85 499 0.01004 0.40018 1.80723
12 4QTB 38Z 0.007737 0.41114 1.84211
13 4JR7 GNP 0.005353 0.40873 1.87166
14 4AZW ATP 0.0001699 0.47182 1.91083
15 5MW8 ATP 0.004574 0.4136 1.91083
16 2GPT TLA 0.01507 0.41394 1.91205
17 1U59 STU 0.004293 0.41294 2.09059
18 1TIW TFB 0.01554 0.40879 2.15947
19 1TIW FAD 0.01554 0.40879 2.15947
20 2PZI AXX 0.004775 0.42291 2.20264
21 2IF8 ADP 0.0006278 0.48202 2.20386
22 4XLI 1N1 0.006507 0.40865 2.23881
23 5I35 ANP 0.002601 0.42655 2.29008
24 5LPB ADP 0.006057 0.4224 2.36486
25 3TY5 ATP 0.00002118 0.46901 2.42131
26 3TY5 ADP 0.0001456 0.4525 2.42131
27 4WNP 3RJ 0.008624 0.41081 2.43902
28 2WW2 SWA 0.01797 0.41007 2.44233
29 1TQP ATP 0.001527 0.40509 2.48227
30 4B7P 9UN 0.02981 0.40071 2.6087
31 3ORQ ADP 0.003261 0.40943 2.65252
32 5IGI GMP 0.001053 0.45967 2.65781
33 5IGI ZIT 0.00112 0.45967 2.65781
34 4XH0 ADP 0.006105 0.43249 2.72953
35 5WL0 21G 0.007002 0.40722 2.7451
36 5TDF ADP 0.005938 0.40511 2.77778
37 2QK4 ATP 0.001229 0.40727 2.87611
38 2Q7D ANP 0.00004492 0.45062 2.89017
39 3TPV ADE 0.0005612 0.44725 2.95455
40 3DNT ATP 0.0003658 0.4234 2.95455
41 3K5I ADP 0.001527 0.42252 2.97767
42 5JSP DQY 0.01658 0.41208 2.98507
43 5H2U 1N1 0.004641 0.41145 2.99625
44 5DA3 58V 0.00482 0.42719 3.01887
45 3VOT ADP 0.001618 0.45007 3.05882
46 5JDA AMP 0.002906 0.4521 3.06407
47 3AKK ADP 0.00231 0.42086 3.07692
48 4PU5 ANP 0.0007285 0.42105 3.09051
49 5VC5 96M 0.003489 0.4252 3.11419
50 3SJK LYS PRO VAL LEU ARG THR ALA 0.01975 0.41248 3.15789
51 5IQD RIO 0.007865 0.42052 3.27869
52 5IQD GNP 0.007449 0.42052 3.27869
53 3VSV XYS 0.004154 0.44215 3.29154
54 4D52 GXL 0.02393 0.40153 3.49206
55 5DZT AMP 0.000265 0.41067 3.5343
56 4NFN 2KC 0.007704 0.40535 3.55987
57 3X01 AMP 0.0003749 0.49604 3.56234
58 4IJP 1EH 0.005141 0.40782 3.63128
59 2YRX AMP 0.01296 0.41581 3.7694
60 2VPQ ANP 0.008875 0.40099 3.7694
61 4CC6 L5Y 0.001586 0.45586 3.77358
62 2YW2 ATP 0.004819 0.4024 3.77358
63 5IH9 6BF 0.003632 0.43373 3.8806
64 4IDT T28 0.003671 0.41983 3.93258
65 4IMO PWZ 0.02405 0.40113 3.97727
66 1SW1 PBE 0.01253 0.41729 4
67 4Y0X ADP 0.002524 0.40659 4
68 2HZQ STR 0.0217 0.40597 4.02299
69 3EXS 5RP 0.01138 0.40511 4.0724
70 4XV1 904 0.01172 0.40803 4.10959
71 5COU ATP 0.001052 0.42654 4.11765
72 4R78 AMP 0.002632 0.44497 4.20712
73 1CKM GTP 0.01713 0.4046 4.24242
74 1ZP9 ATP 0.003748 0.41942 4.26357
75 1IA9 ANP 0.002714 0.41785 4.28571
76 2ZV2 609 0.00365 0.43302 4.36242
77 3RI1 3RH 0.0035 0.42362 4.47284
78 4OCJ NDG 0.002301 0.44522 4.48549
79 4OCV ANP 0.001125 0.43428 4.48549
80 1EHI ADP 0.002944 0.41633 4.50928
81 4I6H 1C8 0.006391 0.40534 4.54545
82 4YMJ 4EJ 0.008682 0.42521 4.60526
83 1OUK 084 0.04896 0.4147 4.64481
84 3HAV ATP 0.00001843 0.56407 4.68227
85 5ML3 DL3 0.0119 0.41217 4.69799
86 5EOB 5QQ 0.02289 0.41085 4.70219
87 3HZT J60 0.003651 0.43302 4.71092
88 4CS9 AMP 0.0268 0.40734 4.7619
89 1AE1 NAP 0.01705 0.40171 4.7619
90 4NM5 ADP 0.002317 0.40666 4.77454
91 4CYI ATP 0.005579 0.40629 4.79452
92 5AIG VPR 0.01418 0.4087 4.8
93 4G17 0VN 0.003315 0.40423 4.84848
94 3ZRM ZRM 0.0007391 0.43833 4.85175
95 4OFG PCG 0.008157 0.41195 4.86111
96 3G5D 1N1 0.02133 0.41306 4.8951
97 5A6N U7E 0.00204 0.42318 4.947
98 4Y8D 49J 0.001499 0.433 5
99 3RE4 TO1 0.0005462 0.4728 5.03876
100 5M06 ADP 0.003534 0.4247 5.07246
101 3DLS ADP 0.002412 0.40405 5.07463
102 5AWM ANP 0.003086 0.43654 5.07614
103 3F7Z 34O 0.002902 0.41249 5.14286
104 5H9Q TD2 0.0167 0.4206 5.16129
105 3GC0 AMP 0.01132 0.40523 5.16717
106 2WCI GSH 0.02631 0.40303 5.18518
107 5FQK 6NT 0.01539 0.41219 5.20446
108 3KRR DQX 0.002328 0.46498 5.42373
109 1TZD ADP 0.0007713 0.48232 5.45455
110 5UR1 YY9 0.001875 0.45378 5.46624
111 5JKG 6LF 0.007582 0.42126 5.46624
112 3ALN ANP 0.01484 0.40355 5.50459
113 1W2D ADP 0.001185 0.45658 5.66038
114 1UPR 4IP 0.004202 0.42257 5.69106
115 2PYW ADP 0.003088 0.4174 5.71429
116 4U98 ACP 0.0001486 0.48233 5.72687
117 4ITH RCM 0.003875 0.40082 5.78231
118 4GYI ADP 0.000317 0.47832 5.79345
119 5TA6 79D 0.001178 0.40281 5.86592
120 2CFM AMP 0.005275 0.4253 5.88235
121 4YZC STU 0.002342 0.44369 5.92593
122 3OYW TDG 0.02309 0.40231 5.97015
123 1S68 AMP 0.0009321 0.40166 6.0241
124 2XMY CDK 0.011 0.4326 6.04027
125 3TII ANP 0.002678 0.43951 6.05263
126 3UB7 ACM 0.01621 0.40796 6.07735
127 4AU8 Z3R 0.0154 0.40278 6.08108
128 4CLI 5P8 0.003043 0.44495 6.11621
129 1UNH IXM 0.01065 0.40649 6.16438
130 5AX9 4KT 0.00577 0.411 6.16883
131 2Z7I 742 0.04892 0.40272 6.17647
132 4LH7 1X8 0.003826 0.4378 6.19195
133 3ZGJ RMN 0.01095 0.41888 6.19946
134 4WVW SLT 0.006466 0.43209 6.25
135 5T8O 76Z 0.004679 0.40224 6.30372
136 5NBW 8SK 0.0102 0.40737 6.30631
137 1DZK PRZ 0.01041 0.4031 6.36943
138 1DJX I3P 0.01725 0.40039 6.41026
139 3NW7 LGV 0.01241 0.41802 6.51466
140 4F9C 0SX 0.003459 0.40444 6.6482
141 1K3A ACP 0.01123 0.40539 6.68896
142 4DFU QUE 0.00001329 0.56701 6.8323
143 5X8I SQZ 0.008831 0.40639 6.93642
144 2VZ6 FEF 0.005358 0.42055 7.02875
145 3ETH ATP 0.0006954 0.44742 7.04225
146 4Q5H ANP 0.0004988 0.45397 7.05128
147 5C4L 4XR 0.002942 0.43281 7.16511
148 5C4L SIS 0.004303 0.42534 7.16511
149 3H9R TAK 0.0118 0.41266 7.27273
150 4JGP PYR 0.007273 0.43001 7.37327
151 4WW7 AMP 0.0008664 0.44327 7.48663
152 4IZY 1J2 0.001113 0.42832 7.58808
153 3LQV ADE 0.003242 0.42195 7.69231
154 4KBA 1QM 0.0008846 0.46839 7.85498
155 5W4W 9WG 0.0006597 0.40231 7.85498
156 4KS7 X4Z 0.001764 0.41037 7.87671
157 4N70 2HX 0.006362 0.43357 7.92683
158 4L3L 5FI 0.005559 0.41897 8.22368
159 3CY2 MB9 0.0004317 0.43282 8.28025
160 2BKK ADP 0.004452 0.42434 8.28402
161 4BCN T9N 0.00668 0.41604 8.77863
162 4CFU 2WC 0.006909 0.41131 8.77863
163 2BOS GLA GAL GLC 0.0009084 0.45012 8.82353
164 2BOS GLA GAL 0.001527 0.41865 8.82353
165 3OFM 4B0 0.001749 0.40582 8.85714
166 5C1P ADP 0.003255 0.43075 9.15033
167 4XCB AKG 0.02476 0.40075 9.1954
168 2BVE PH5 0.03035 0.40877 9.2437
169 3GGF GVD 0.005611 0.41961 9.30233
170 5TT6 ATP 0.0005081 0.43571 9.39086
171 5K2M ADP 0.007076 0.40694 9.43396
172 4BCM T7Z 0.005114 0.43574 9.54198
173 5KEW 6SB 0.01567 0.41352 9.57447
174 4B1V LAB 0.01676 0.401 9.57447
175 4ZGP ADP 0.008138 0.40428 9.89761
176 3TKI S25 0.009595 0.42835 10.2167
177 2HY0 306 0.005274 0.42088 10.2484
178 4Q0L V14 0.008584 0.40479 10.2662
179 3V4S ADP 0.0009366 0.46075 10.5943
180 3V4S ATP 0.0009233 0.44207 10.5943
181 4MNS 2AX 0.0185 0.41226 10.6918
182 4IX4 ADP 0.003686 0.41408 10.8571
183 1KJ1 MAN 0.0116 0.41999 11.0092
184 5UIU 8CG 0.01062 0.40627 11.1455
185 5IXH OTP 0.02729 0.40002 11.1801
186 2A19 ANP 0.01061 0.41063 11.2676
187 1YRO UDP 0.01612 0.41418 11.3821
188 3NBC LAT 0.02229 0.40528 11.4865
189 3HMO STU 0.0004078 0.46266 11.6959
190 5OO5 UUA 0.002226 0.42958 12.0968
191 2A1L PCW 0.02726 0.4009 12.2222
192 3PE2 E1B 0.0007631 0.47528 13.3531
193 4D2S DYK 0.0001642 0.49175 14.0845
194 2CSN CKI 0.00285 0.45693 14.8148
195 5HES 032 0.006315 0.40575 17.2638
196 4H6B 10X 0.01374 0.40938 17.4359
197 4H6B 10Y 0.01545 0.40684 17.4359
198 1CBK ROI 0.02811 0.40028 17.5
199 4UWH JXM 0.00000000004612 0.78659 35.9401
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