Receptor
PDB id Resolution Class Description Source Keywords
1GJA 1.56 Å EC: 3.4.21.73 ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS HOMO SAPIENS SELECTIVITY AT S1 H2O DISPLACEMENT UPA TPA SER190/ALA190PROTEASE STRUCTURE-BASED DRUG DESIGN BLOOD CLOTTING HYDR
Ref.: ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS. CHEM.BIOL. V. 8 1107 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
135 B:251;
 Valid;
 none;
 Ki = 3.8 uM
255.272 C14 H13 N3 O2 [H]/N...
CIT B:1;
B:2;
 Invalid;
Invalid;
 none;
none;
 submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GJC 1.73 Å EC: 3.4.21.73 ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS HOMO SAPIENS SELECTIVITY AT S1 H2O DISPLACEMENT UPA TPA SER190/ALA190PROTEASE STRUCTURE-BASED DRUG DESIGN BLOOD CLOTTING HYDR
Ref.: ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS. CHEM.BIOL. V. 8 1107 2001
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1GI9 Ki = 1.1 uM 123 C15 H15 N4 O2 COc1ccc(c(....
2 1O5A Ki = 0.38 uM 696 C21 H17 N3 O c1ccc(cc1)....
3 1GJA Ki = 3.8 uM 135 C14 H13 N3 O2 [H]/N=C(c1....
4 1C5X Ki = 0.21 uM ESI C9 H8 I N2 S c1cc2c(cc(....
5 1GJB Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
6 1C5Z Ki = 97 uM BAM C7 H9 N2 c1ccc(cc1)....
7 3IG6 ic50 = 0.025 uM 438 C33 H35 F2 N5 O4 CN(C)c1ccc....
8 1O3P Ki = 0.22 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
9 1GJ7 Ki = 0.009 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
10 1C5W - FLC C6 H5 O7 C(C(=O)[O-....
11 1GJD Ki = 6 uM 136 C15 H13 Cl I N3 O2 [H]/N=C(c1....
12 1O5C Ki = 6 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
13 1C5Y Ki = 63 uM ESP C8 H8 N3 S c1cc2cc(sc....
14 1GJC Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
15 1GJ9 Ki = 0.011 uM 134 C22 H24 F N3 O2 [H]/N=C(c1....
16 1GJ8 Ki = 0.11 uM 133 C18 H19 F N4 O2 [H]/N=C(c1....
17 1O5B Ki = 1.7 uM ESI C9 H8 I N2 S c1cc2c(cc(....
18 1GI7 Ki = 31 uM 120 C13 H12 N5 O c1cc2c(cc1....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GI9 Ki = 1.1 uM 123 C15 H15 N4 O2 COc1ccc(c(....
2 1O5A Ki = 0.38 uM 696 C21 H17 N3 O c1ccc(cc1)....
3 1GJA Ki = 3.8 uM 135 C14 H13 N3 O2 [H]/N=C(c1....
4 1C5X Ki = 0.21 uM ESI C9 H8 I N2 S c1cc2c(cc(....
5 1GJB Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
6 1C5Z Ki = 97 uM BAM C7 H9 N2 c1ccc(cc1)....
7 3IG6 ic50 = 0.025 uM 438 C33 H35 F2 N5 O4 CN(C)c1ccc....
8 1O3P Ki = 0.22 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
9 1GJ7 Ki = 0.009 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
10 1C5W - FLC C6 H5 O7 C(C(=O)[O-....
11 1GJD Ki = 6 uM 136 C15 H13 Cl I N3 O2 [H]/N=C(c1....
12 1O5C Ki = 6 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
13 1C5Y Ki = 63 uM ESP C8 H8 N3 S c1cc2cc(sc....
14 1GJC Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
15 1GJ9 Ki = 0.011 uM 134 C22 H24 F N3 O2 [H]/N=C(c1....
16 1GJ8 Ki = 0.11 uM 133 C18 H19 F N4 O2 [H]/N=C(c1....
17 1O5B Ki = 1.7 uM ESI C9 H8 I N2 S c1cc2c(cc(....
18 1GI7 Ki = 31 uM 120 C13 H12 N5 O c1cc2c(cc1....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GI9 Ki = 1.1 uM 123 C15 H15 N4 O2 COc1ccc(c(....
2 1O5A Ki = 0.38 uM 696 C21 H17 N3 O c1ccc(cc1)....
3 1GJA Ki = 3.8 uM 135 C14 H13 N3 O2 [H]/N=C(c1....
4 1C5X Ki = 0.21 uM ESI C9 H8 I N2 S c1cc2c(cc(....
5 1GJB Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
6 1C5Z Ki = 97 uM BAM C7 H9 N2 c1ccc(cc1)....
7 3IG6 ic50 = 0.025 uM 438 C33 H35 F2 N5 O4 CN(C)c1ccc....
8 1O3P Ki = 0.22 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
9 1GJ7 Ki = 0.009 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
10 1C5W - FLC C6 H5 O7 C(C(=O)[O-....
11 1GJD Ki = 6 uM 136 C15 H13 Cl I N3 O2 [H]/N=C(c1....
12 1O5C Ki = 6 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
13 1C5Y Ki = 63 uM ESP C8 H8 N3 S c1cc2cc(sc....
14 1GJC Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
15 1GJ9 Ki = 0.011 uM 134 C22 H24 F N3 O2 [H]/N=C(c1....
16 1GJ8 Ki = 0.11 uM 133 C18 H19 F N4 O2 [H]/N=C(c1....
17 1O5B Ki = 1.7 uM ESI C9 H8 I N2 S c1cc2c(cc(....
18 1GI7 Ki = 31 uM 120 C13 H12 N5 O c1cc2c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 135; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 135 1 1
2 J2Q 0.542373 0.808511
3 J2W 0.533333 0.883721
Similar Ligands (3D)
Ligand no: 1; Ligand: 135; Similar ligands found: 325
No: Ligand Similarity coefficient
1 J2N 0.9990
2 J3B 0.9902
3 BOS 0.9604
4 TFX 0.9592
5 0NJ 0.9410
6 72H 0.9335
7 124 0.9309
8 AZB 0.9308
9 WG8 0.9307
10 SJR 0.9288
11 LWA 0.9285
12 G2V 0.9281
13 Y27 0.9277
14 F36 0.9263
15 06R 0.9261
16 1UR 0.9257
17 N5B 0.9251
18 5TU 0.9242
19 1UZ 0.9235
20 120 0.9227
21 O53 0.9221
22 GEN 0.9208
23 29F 0.9204
24 3K1 0.9202
25 W2E 0.9192
26 BMZ 0.9182
27 122 0.9182
28 1SX 0.9177
29 D64 0.9169
30 A64 0.9162
31 GN5 0.9161
32 1R5 0.9157
33 1HP 0.9154
34 08C 0.9151
35 A26 0.9148
36 907 0.9144
37 31F 0.9143
38 1V0 0.9131
39 801 0.9127
40 121 0.9126
41 1UT 0.9123
42 A63 0.9122
43 CR4 0.9122
44 4FC 0.9119
45 F08 0.9119
46 XAV 0.9113
47 IY5 0.9110
48 397 0.9107
49 2ZI 0.9105
50 5WW 0.9097
51 K97 0.9084
52 WF4 0.9082
53 97K 0.9080
54 6XR 0.9079
55 802 0.9076
56 1V8 0.9071
57 ZTW 0.9071
58 RF2 0.9067
59 334 0.9065
60 WW3 0.9064
61 S45 0.9063
62 LZ3 0.9063
63 23M 0.9061
64 H75 0.9054
65 C0V 0.9053
66 STL 0.9052
67 0S0 0.9052
68 27F 0.9049
69 LI7 0.9048
70 D26 0.9048
71 738 0.9047
72 M16 0.9041
73 136 0.9037
74 1Q2 0.9031
75 5VU 0.9027
76 39R 0.9025
77 A9B 0.9023
78 BP5 0.9022
79 338 0.9018
80 68C 0.9018
81 9C8 0.9008
82 DX8 0.9006
83 NVS 0.9003
84 1GV 0.8996
85 HMO 0.8995
86 205 0.8991
87 K3T 0.8990
88 VGV 0.8990
89 AV7 0.8986
90 H2W 0.8984
91 5XM 0.8983
92 PIT 0.8980
93 E98 0.8979
94 91F 0.8975
95 MI2 0.8972
96 6H2 0.8972
97 245 0.8970
98 L43 0.8962
99 W8L 0.8960
100 25F 0.8958
101 E92 0.8952
102 613 0.8950
103 DFL 0.8949
104 OSY 0.8947
105 JKN 0.8946
106 MRE 0.8943
107 CIU 0.8941
108 RGK 0.8940
109 3F4 0.8939
110 A73 0.8936
111 EES 0.8935
112 L2K 0.8933
113 TEF 0.8932
114 BSU 0.8930
115 SZ5 0.8930
116 BXS 0.8929
117 HPX 0.8929
118 JVB 0.8928
119 9EG 0.8926
120 1Q1 0.8926
121 PIU 0.8924
122 Z3R 0.8921
123 5S9 0.8920
124 MBT 0.8918
125 X2L 0.8917
126 P7V 0.8917
127 GF7 0.8915
128 BUN 0.8915
129 5ZM 0.8914
130 P4T 0.8913
131 U55 0.8913
132 7FZ 0.8912
133 NKI 0.8907
134 LJ5 0.8905
135 IW5 0.8904
136 4ZW 0.8902
137 22M 0.8898
138 HAU 0.8894
139 E8Z 0.8888
140 FJR 0.8885
141 IPJ 0.8883
142 ZUF 0.8880
143 4ZF 0.8880
144 D25 0.8872
145 WA1 0.8871
146 PNW 0.8871
147 JCQ 0.8866
148 JV5 0.8864
149 IDZ 0.8862
150 5OR 0.8861
151 ENY 0.8853
152 7G0 0.8850
153 AP6 0.8850
154 697 0.8849
155 CDJ 0.8848
156 5ER 0.8848
157 TID 0.8845
158 WCU 0.8845
159 20D 0.8844
160 VT3 0.8843
161 9JT 0.8843
162 PIC 0.8840
163 R3P 0.8839
164 M3W 0.8839
165 K0G 0.8837
166 ESJ 0.8835
167 4K9 0.8835
168 83D 0.8835
169 6BK 0.8832
170 GJG 0.8831
171 E9L 0.8830
172 2P3 0.8829
173 4UE 0.8828
174 55H 0.8826
175 SDN 0.8824
176 8M5 0.8823
177 OLU 0.8820
178 ECZ 0.8818
179 MBE 0.8818
180 A9E 0.8815
181 EST 0.8809
182 246 0.8808
183 789 0.8807
184 HCC 0.8806
185 47X 0.8806
186 LC1 0.8805
187 TLT 0.8805
188 7G2 0.8800
189 5ET 0.8798
190 7FC 0.8798
191 1V1 0.8796
192 6P3 0.8794
193 S16 0.8794
194 L02 0.8793
195 GP6 0.8793
196 3G5 0.8792
197 7EH 0.8791
198 HPK 0.8788
199 5EZ 0.8786
200 4CN 0.8786
201 BBP 0.8786
202 J45 0.8783
203 HTK 0.8781
204 40N 0.8781
205 AT2 0.8779
206 Y0R 0.8778
207 8E6 0.8778
208 0MB 0.8776
209 HUL 0.8774
210 8E3 0.8772
211 3MI 0.8771
212 AX1 0.8770
213 MR4 0.8769
214 9YD 0.8769
215 FMH 0.8768
216 HDI 0.8768
217 4KN 0.8767
218 C4E 0.8767
219 PNG 0.8766
220 1UW 0.8766
221 FBC 0.8765
222 CT0 0.8763
223 4P9 0.8757
224 DZ1 0.8757
225 LZ4 0.8756
226 PIQ 0.8755
227 NAR 0.8752
228 DX2 0.8744
229 JMM 0.8739
230 A11 0.8738
231 PNJ 0.8738
232 HH6 0.8734
233 DZ3 0.8734
234 4BE 0.8733
235 1VG 0.8730
236 2L7 0.8727
237 HPZ 0.8727
238 8EC 0.8724
239 ALJ 0.8724
240 PJK 0.8723
241 EQU 0.8722
242 RSV 0.8719
243 S0B 0.8717
244 8XY 0.8717
245 PZV 0.8716
246 0UL 0.8716
247 79X 0.8710
248 BCE 0.8708
249 F33 0.8706
250 U13 0.8706
251 7GK 0.8703
252 PZJ 0.8703
253 2OX 0.8703
254 N08 0.8702
255 041 0.8697
256 XYS XYS 0.8696
257 9M9 0.8689
258 LU2 0.8688
259 MR5 0.8686
260 RE2 0.8686
261 IW4 0.8684
262 BVB 0.8683
263 NU3 0.8675
264 GA6 0.8670
265 M5A 0.8666
266 AU6 0.8665
267 AGI 0.8665
268 IIH 0.8665
269 AOM 0.8664
270 J3Z 0.8664
271 9B2 0.8664
272 SGW 0.8662
273 SAU 0.8660
274 LJ2 0.8660
275 BO1 0.8660
276 CT7 0.8660
277 4B8 0.8659
278 2PV 0.8655
279 F18 0.8650
280 WLH 0.8650
281 LR2 0.8648
282 1V4 0.8646
283 FTK 0.8646
284 88X 0.8646
285 FJU 0.8644
286 OSJ 0.8642
287 IW3 0.8641
288 YZ9 0.8640
289 NNF 0.8640
290 ESR 0.8637
291 5M2 0.8635
292 J84 0.8635
293 6VW 0.8633
294 J1K 0.8632
295 E6Q 0.8631
296 MHB 0.8629
297 7EL 0.8628
298 SNP 0.8628
299 0XR 0.8624
300 NPZ 0.8623
301 JL7 0.8617
302 XYP XYP 0.8612
303 6JP 0.8611
304 3CA 0.8602
305 KWD 0.8594
306 AO 0.8587
307 6T5 0.8586
308 5Z5 0.8581
309 SLX 0.8577
310 2PK 0.8572
311 JCZ 0.8561
312 QUE 0.8560
313 CUE 0.8557
314 EBB 0.8557
315 833 0.8554
316 M4N 0.8551
317 94X 0.8550
318 1CE 0.8539
319 O9T 0.8537
320 80R 0.8533
321 0K7 0.8532
322 TES 0.8530
323 521 0.8528
324 5TT 0.8517
325 T21 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GJC; Ligand: 130; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1gjc.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3UTU 1TS 45.0593
2 1O0D 163 45.0593
3 2A2X NA9 45.0593
4 2A2X NA9 45.0593
5 5L2Z 70C 45.8498
6 1EB1 ZAL PRO MMO 46.2451
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