Receptor
PDB id Resolution Class Description Source Keywords
3rm9 2.1 Å EC: 3.2.1.14 AMCASE IN COMPLEX WITH COMPOUND 3 HOMO SAPIENS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CHARACTERIZATION OF ACIDIC MAMMA CHITINASE INHIBITORS J.MED.CHEM. V. 53 6122 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
613 A:1;
B:1;
Valid;
Valid;
none;
none;
Kd = 17 uM
238.717 C11 H15 Cl N4 [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RM4 1.9 Å EC: 3.2.1.14 AMCASE IN COMPLEX WITH COMPOUND 1 HOMO SAPIENS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CHARACTERIZATION OF ACIDIC MAMMA CHITINASE INHIBITORS J.MED.CHEM. V. 53 6122 2010
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
2 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
3 3RM4 Kd = 1.69 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
4 3RM9 Kd = 17 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
5 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
6 3RME ic50 = 22 uM RME C17 H22 N6 O3 Cc1ccnc(c1....
7 3FY1 - NAA AMI NA1 n/a n/a
70% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
2 1NWU - NAG NAG NAG NDG n/a n/a
3 1HJW - NAG NAG NAG NAG NAG n/a n/a
4 1ZBC - TRP PRO TRP n/a n/a
5 2DT0 - NAG NAG NAG n/a n/a
6 2DT1 - NAG NAG NAG NAG n/a n/a
7 1WAW ic50 = 0.013 uM 0AR DPR HSE HIS UN1 n/a n/a
8 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
9 4WKH - NAG NAG n/a n/a
10 1HKK ic50 = 40 nM NAA AMI NAA n/a n/a
11 4WK9 - NAG NAG n/a n/a
12 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
13 4WKF - NAG NAG n/a n/a
14 6JK6 Kd = 1.12 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
15 6ZE8 ic50 = 23 nM QGB C19 H27 Cl N6 O C[C@H]1CN(....
16 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
17 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
18 6JJR Ki = 0.049 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
19 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
20 3RM4 Kd = 1.69 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
21 3RM9 Kd = 17 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
22 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
23 3RME ic50 = 22 uM RME C17 H22 N6 O3 Cc1ccnc(c1....
24 3FY1 - NAA AMI NA1 n/a n/a
25 4P8V Kd = 204 uM NAG NAG n/a n/a
26 4AY1 - NAG NAG NAG NAG n/a n/a
27 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 5Y2B - NAG NAG NAG NAG NAG NAG NAG n/a n/a
2 6JAW Ki = 2.18 uM BBO C19 H20 N2 O3 c1cc2cccc3....
3 6JAX - GCS GCS GCS GCS GCS GCS GCS GCS n/a n/a
4 6JAV Ki = 1.72 uM BC0 C20 H19 Cl N4 S2 CN1Cc2c(c3....
5 6JAY Ki = 1.99 uM JUK C22 H22 N5 O4 c1cc(oc1)C....
6 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
7 1NWU - NAG NAG NAG NDG n/a n/a
8 1HJW - NAG NAG NAG NAG NAG n/a n/a
9 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
10 3WQW - GCS GCS GCS GCS GCS n/a n/a
11 1WNO - NAG C8 H15 N O6 CC(=O)N[C@....
12 2A3C Kd = 43 uM PNX C13 H18 N4 O3 CC(=O)CCCC....
13 2A3A ic50 = 1500 uM TEP C7 H8 N4 O2 CN1c2c([nH....
14 1W9U Kd = 0.81 uM 0AR DPR HSE HIS UN1 n/a n/a
15 6KXN - NAG NAG n/a n/a
16 6KXL - NAG C8 H15 N O6 CC(=O)N[C@....
17 6KXM - NAG NAG n/a n/a
18 1ZB5 - TRP PRO TRP n/a n/a
19 2DSU - NDG NAG NAG n/a n/a
20 1ZBC - TRP PRO TRP n/a n/a
21 2DT0 - NAG NAG NAG n/a n/a
22 2DT1 - NAG NAG NAG NAG n/a n/a
23 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
24 1WAW ic50 = 0.013 uM 0AR DPR HSE HIS UN1 n/a n/a
25 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
26 5Y2C - NAG NAG NAG NAG NAG n/a n/a
27 4WKH - NAG NAG n/a n/a
28 1HKK ic50 = 40 nM NAA AMI NAA n/a n/a
29 4WK9 - NAG NAG n/a n/a
30 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
31 4WKF - NAG NAG n/a n/a
32 6JK6 Kd = 1.12 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
33 6ZE8 ic50 = 23 nM QGB C19 H27 Cl N6 O C[C@H]1CN(....
34 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
35 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
36 6JJR Ki = 0.049 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
37 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
38 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
39 3RM4 Kd = 1.69 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
40 3RM9 Kd = 17 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
41 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
42 3RME ic50 = 22 uM RME C17 H22 N6 O3 Cc1ccnc(c1....
43 3FY1 - NAA AMI NA1 n/a n/a
44 4P8V Kd = 204 uM NAG NAG n/a n/a
45 4AY1 - NAG NAG NAG NAG n/a n/a
46 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
47 4R5E Kd = 0.000000064 M AO3 C25 H42 N4 O14 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 613; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 613 1 1
2 16J 0.490566 0.661017
Similar Ligands (3D)
Ligand no: 1; Ligand: 613; Similar ligands found: 350
No: Ligand Similarity coefficient
1 4FC 0.9861
2 6P3 0.9621
3 PQS 0.9621
4 5TT 0.9533
5 PQM 0.9515
6 6H2 0.9443
7 ZTW 0.9441
8 7KE 0.9418
9 72D 0.9394
10 JAH 0.9392
11 14N 0.9387
12 WA1 0.9348
13 BC5 0.9339
14 SWX 0.9314
15 FYR 0.9313
16 397 0.9301
17 7N8 0.9277
18 1Q1 0.9264
19 5TU 0.9258
20 6SD 0.9257
21 80G 0.9243
22 HDI 0.9239
23 FBC 0.9229
24 SNV 0.9227
25 S0D 0.9223
26 7G0 0.9217
27 VC3 0.9216
28 E3X 0.9198
29 H75 0.9197
30 TID 0.9186
31 7EH 0.9185
32 LR8 0.9183
33 KLS 0.9180
34 B1J 0.9177
35 BX4 0.9171
36 L2K 0.9165
37 QME 0.9161
38 26C 0.9159
39 RKN 0.9151
40 J1K 0.9142
41 ZAR 0.9140
42 L15 0.9140
43 NK5 0.9136
44 BFL 0.9132
45 G2V 0.9122
46 54E 0.9104
47 FMQ 0.9098
48 5VU 0.9089
49 68B 0.9087
50 KLE 0.9068
51 J84 0.9059
52 CBE 0.9058
53 8D6 0.9057
54 789 0.9056
55 FZM 0.9050
56 1A5 0.9049
57 7FZ 0.9047
58 EES 0.9045
59 27K 0.9039
60 9FH 0.9039
61 JMG 0.9037
62 D1G 0.9034
63 S45 0.9028
64 AWE 0.9026
65 A6Z 0.9018
66 2PV 0.9010
67 22F 0.9009
68 P7V 0.9007
69 47X 0.9004
70 K7H 0.9003
71 4AF 0.9003
72 6WR 0.9001
73 C53 0.9000
74 5H6 0.8997
75 SJR 0.8997
76 LOT 0.8995
77 2PK 0.8995
78 FMH 0.8994
79 RA7 0.8993
80 11X 0.8991
81 7EL 0.8990
82 1EB 0.8990
83 LO1 0.8989
84 KWV 0.8989
85 WCU 0.8989
86 D2G 0.8988
87 3VS 0.8987
88 P4T 0.8987
89 EI1 0.8984
90 8YH 0.8977
91 7ZO 0.8974
92 XDL XYP 0.8972
93 F4K 0.8972
94 3VQ 0.8969
95 OLU 0.8967
96 D26 0.8965
97 0ON 0.8959
98 7FU 0.8958
99 90G 0.8956
100 135 0.8950
101 D25 0.8949
102 5S9 0.8948
103 3IP 0.8948
104 GJG 0.8946
105 50C 0.8944
106 ERZ 0.8943
107 531 0.8943
108 848 0.8943
109 TPM 0.8942
110 ESE 0.8939
111 XYP XYP 0.8938
112 A5Q 0.8936
113 LWA 0.8935
114 JA5 0.8928
115 2QC 0.8927
116 8V8 0.8927
117 4CN 0.8926
118 5WK 0.8925
119 3K1 0.8920
120 G8V 0.8920
121 TYR 0.8919
122 LR2 0.8919
123 BP7 0.8914
124 2L1 0.8913
125 X48 0.8909
126 SOJ 0.8908
127 3CX 0.8908
128 NPS 0.8907
129 EQW 0.8907
130 G14 0.8905
131 4HB 0.8904
132 NAL 0.8902
133 90M 0.8896
134 XCG 0.8895
135 9JT 0.8894
136 FHV 0.8892
137 GB5 0.8892
138 OJD 0.8888
139 PPN 0.8887
140 KW7 0.8887
141 A9B 0.8886
142 F18 0.8885
143 1HP 0.8885
144 RPN 0.8883
145 YZ9 0.8883
146 0UL 0.8883
147 CIU 0.8882
148 TEF 0.8881
149 FLP 0.8875
150 9VQ 0.8871
151 BSU 0.8867
152 LZ5 0.8866
153 92G 0.8866
154 OQC 0.8863
155 S7S 0.8862
156 2P3 0.8862
157 8CC 0.8861
158 4FP 0.8860
159 833 0.8860
160 120 0.8852
161 PUE 0.8852
162 C82 0.8847
163 U13 0.8844
164 AJG 0.8840
165 6C5 0.8839
166 S0A 0.8837
167 J27 0.8836
168 AJ1 0.8835
169 ODK 0.8833
170 124 0.8833
171 BVS 0.8829
172 0DF 0.8828
173 HXY 0.8827
174 ZRK 0.8826
175 801 0.8825
176 LJ5 0.8825
177 1KN 0.8824
178 ESJ 0.8823
179 LVP 0.8821
180 G1L 0.8819
181 CT0 0.8818
182 121 0.8816
183 HNT 0.8815
184 4ZF 0.8812
185 C0V 0.8811
186 CPZ 0.8809
187 X6W 0.8809
188 0SY 0.8806
189 0NJ 0.8805
190 A18 0.8805
191 CR4 0.8803
192 0QA 0.8802
193 A11 0.8801
194 GVY 0.8801
195 D9Z 0.8800
196 NY4 0.8799
197 2JX 0.8799
198 5TO 0.8798
199 N9M 0.8796
200 ZZA 0.8796
201 1R5 0.8795
202 NE2 0.8795
203 S8P 0.8795
204 M4N 0.8795
205 0NX 0.8789
206 NDD 0.8788
207 9NB 0.8788
208 FCW 0.8786
209 WV7 0.8785
210 TMG 0.8783
211 MJW 0.8778
212 EUH 0.8776
213 S7D 0.8776
214 VIB 0.8775
215 GEN 0.8773
216 6DQ 0.8772
217 0K7 0.8772
218 IS2 0.8771
219 YE6 0.8771
220 H4B 0.8768
221 0OK 0.8763
222 A51 0.8763
223 2J5 0.8762
224 3N0 0.8760
225 OSP 0.8760
226 PTR 0.8759
227 4CF 0.8758
228 NPX 0.8754
229 4UM 0.8750
230 3NF 0.8749
231 WLH 0.8747
232 MW5 0.8747
233 AZB 0.8746
234 GOE 0.8745
235 BXS 0.8745
236 A9K 0.8742
237 B5A 0.8742
238 QIV 0.8740
239 BMZ 0.8740
240 LZ4 0.8738
241 363 0.8736
242 5O6 0.8736
243 STL 0.8734
244 JBZ 0.8731
245 536 0.8728
246 D8Q 0.8726
247 C4E 0.8724
248 7G2 0.8723
249 GLY TYR 0.8723
250 Y27 0.8722
251 QBP 0.8722
252 GB4 0.8718
253 JFS 0.8718
254 U55 0.8717
255 VJJ 0.8717
256 1XS 0.8716
257 XYS XYS 0.8715
258 JCZ 0.8713
259 Y3L 0.8713
260 GHQ 0.8711
261 J2N 0.8705
262 8OB 0.8704
263 WF4 0.8704
264 92O 0.8699
265 3F4 0.8699
266 NFZ 0.8697
267 0OO 0.8696
268 6FB 0.8696
269 PTB 0.8691
270 VFJ 0.8691
271 EAT 0.8691
272 F02 0.8691
273 1OT 0.8690
274 0XR 0.8688
275 PIQ 0.8688
276 4BX 0.8686
277 H50 0.8685
278 GF7 0.8682
279 EZL 0.8679
280 42R 0.8676
281 N4E 0.8672
282 5CQ 0.8666
283 2J1 0.8662
284 IQ5 0.8658
285 72H 0.8657
286 XIF XYP 0.8657
287 XYP XIF 0.8657
288 PB2 0.8655
289 RYV 0.8652
290 2Q0 0.8649
291 0LA 0.8648
292 IT5 0.8647
293 AOY 0.8647
294 2M7 0.8642
295 27F 0.8641
296 AP6 0.8638
297 HBI 0.8634
298 M28 0.8634
299 SZ5 0.8633
300 4FE 0.8631
301 MI2 0.8630
302 A7H 0.8629
303 HMO 0.8628
304 RGK 0.8627
305 BGK 0.8624
306 28A 0.8621
307 BQ2 0.8621
308 4AU 0.8620
309 0QV 0.8618
310 2WU 0.8617
311 UMP 0.8615
312 72G 0.8615
313 DBE 0.8614
314 PRL 0.8613
315 WDW 0.8608
316 D64 0.8604
317 TRP 0.8602
318 LVY 0.8601
319 YIP 0.8601
320 S98 0.8600
321 08C 0.8599
322 25F 0.8599
323 HL6 0.8597
324 9JH 0.8592
325 5E5 0.8589
326 ZSP 0.8587
327 ZYC 0.8586
328 38E 0.8584
329 EE8 0.8584
330 JTK 0.8580
331 4ZW 0.8579
332 JTE 0.8577
333 91F 0.8569
334 JF5 0.8564
335 B15 0.8564
336 5B2 0.8560
337 J3B 0.8560
338 HRM 0.8555
339 IJ6 0.8553
340 M78 0.8548
341 BHS 0.8545
342 K80 0.8544
343 A73 0.8540
344 MQR 0.8537
345 LC1 0.8532
346 JF8 0.8525
347 U4J 0.8524
348 XIL 0.8522
349 22M 0.8521
350 5CK 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RM4; Ligand: 3RM; 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: 3rm4.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RM4; Ligand: 3RM; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 3rm4.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6JMN BV0 36.7089
2 6HM1 AO3 39.4937
APoc FAQ
Feedback