Receptor
PDB id Resolution Class Description Source Keywords
4do3 2.25 Å EC: 3.5.1.99 STRUCTURE OF FAAH WITH A NON-STEROIDAL ANTI-INFLAMMATORY DRU RATTUS NORVEGICUS AMIDASE HYDROLASE ANANDAMIDE NSAID DRUG COX INHIBITORINFLAMMATION PAIN HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: A BINDING SITE FOR NONSTEROIDAL ANTI-INFLAMMATORY D FATTY ACID AMIDE HYDROLASE. J.AM.CHEM.SOC. V. 135 22 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OHO B:601;
A:601;
 Invalid;
Invalid;
 none;
none;
 submit data
143.184 C7 H13 N O2 C1CCC...
0LA B:602;
A:602;
 Valid;
Valid;
 none;
none;
 ic50 = 74 uM
273.714 C15 H12 Cl N O2 C[C@@...
CL A:600;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PPM 1.78 Å EC: 3.5.1.99 CRYSTAL STRUCTURE OF A NONCOVALENTLY BOUND ALPHA-KETOHETEROC INHIBITOR (PHENHEXYL/OXADIAZOLE/PYRIDINE) TO A HUMANIZED VAF ATTY ACID AMIDE HYDROLASE RATTUS NORVEGICUS PROTEIN-INHIBITOR COMPLEX FAAH OXAZOLE OXADIAZOLE ENDOCADEGRADATION MEMBRANE PROTEIN HYDROLASE-HYDROLASE INHIBITO
Ref.: FLUORIDE-MEDIATED CAPTURE OF A NONCOVALENT BOUND ST REVERSIBLE COVALENT ENZYME INHIBITOR: X-RAY CRYSTAL ANALYSIS OF AN EXCEPTIONALLY POTENT ALPHA-KETOHETER INHIBITOR OF FATTY ACID AMIDE HYDROLASE. J.AM.CHEM.SOC. V. 133 4092 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4DO3 ic50 = 74 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 3K83 Ki = 22 nM F27 C24 H18 N2 O4 c1ccc(cc1)....
3 3QK5 ic50 = 0.018 uM QK5 C27 H24 N6 S Cc1c(c2ccc....
4 3PPM Ki = 0.29 nM JG1 C20 H21 N3 O2 c1ccc(cc1)....
5 3QJ9 ic50 = 951 nM QJ9 C26 H25 N5 O2 CCN1c2cccc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4DO3 ic50 = 74 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 3K83 Ki = 22 nM F27 C24 H18 N2 O4 c1ccc(cc1)....
3 3QK5 ic50 = 0.018 uM QK5 C27 H24 N6 S Cc1c(c2ccc....
4 3PPM Ki = 0.29 nM JG1 C20 H21 N3 O2 c1ccc(cc1)....
5 3QJ9 ic50 = 951 nM QJ9 C26 H25 N5 O2 CCN1c2cccc....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4DO3 ic50 = 74 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 3K83 Ki = 22 nM F27 C24 H18 N2 O4 c1ccc(cc1)....
3 3QK5 ic50 = 0.018 uM QK5 C27 H24 N6 S Cc1c(c2ccc....
4 3PPM Ki = 0.29 nM JG1 C20 H21 N3 O2 c1ccc(cc1)....
5 3QJ9 ic50 = 951 nM QJ9 C26 H25 N5 O2 CCN1c2cccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0LA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0LA 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 0LA; Similar ligands found: 283
No: Ligand Similarity coefficient
1 NPS 0.9531
2 T1N 0.9335
3 C0V 0.9324
4 NPX 0.9194
5 BFL 0.9193
6 RKY 0.9168
7 FLP 0.9132
8 JVD 0.9114
9 BXS 0.9091
10 4UM 0.9087
11 K7H 0.9086
12 PIC 0.9076
13 8V8 0.9074
14 1CE 0.9073
15 BX4 0.9047
16 ADL 0.9038
17 EZL 0.9037
18 22T 0.9034
19 4CN 0.9023
20 0OK 0.8992
21 4HG 0.8986
22 H50 0.8979
23 A8D 0.8977
24 7EH 0.8977
25 2J1 0.8975
26 5WK 0.8973
27 1OT 0.8965
28 A6Z 0.8965
29 KWV 0.8959
30 JTK 0.8952
31 OLU 0.8951
32 M83 0.8947
33 BIO 0.8942
34 A5Q 0.8941
35 BP5 0.8939
36 2L1 0.8935
37 7AP 0.8932
38 CT0 0.8928
39 MPU 0.8927
40 2WU 0.8926
41 GVI 0.8913
42 HMX 0.8912
43 TEF 0.8909
44 NAL 0.8903
45 856 0.8894
46 SYD 0.8893
47 HNT 0.8893
48 S98 0.8893
49 LU2 0.8893
50 5XK 0.8890
51 109 0.8888
52 NEU 0.8887
53 5TT 0.8887
54 CX6 0.8883
55 4ZW 0.8879
56 5ER 0.8877
57 EST 0.8877
58 PRL 0.8877
59 72G 0.8875
60 KLV 0.8874
61 NDD 0.8870
62 FY8 0.8867
63 PTB 0.8867
64 BIH 0.8865
65 7G2 0.8863
66 EAE 0.8859
67 FCW 0.8858
68 C4F 0.8856
69 1EB 0.8852
70 HBI 0.8850
71 RSV 0.8850
72 120 0.8849
73 23M 0.8847
74 0NJ 0.8844
75 6P3 0.8842
76 CX5 0.8840
77 4YE 0.8840
78 Z25 0.8840
79 EV2 0.8838
80 EEK 0.8838
81 801 0.8837
82 J2N 0.8835
83 D9Z 0.8831
84 J3B 0.8830
85 802 0.8827
86 4ZF 0.8826
87 SDN 0.8824
88 7FZ 0.8819
89 8CC 0.8819
90 RDT 0.8818
91 SJK 0.8815
92 YZ9 0.8813
93 0J5 0.8810
94 6DH 0.8810
95 6ZE 0.8809
96 AOI 0.8808
97 M3F 0.8806
98 5SJ 0.8806
99 GJW 0.8804
100 2L2 0.8804
101 HRM 0.8803
102 0J2 0.8802
103 DT7 0.8798
104 CR4 0.8798
105 IXG 0.8793
106 H4B 0.8789
107 68C 0.8789
108 NEO 0.8788
109 EQU 0.8787
110 2OX 0.8786
111 124 0.8784
112 EES 0.8783
113 DT9 0.8782
114 ESJ 0.8781
115 72D 0.8780
116 BMZ 0.8778
117 G1L 0.8773
118 UN3 0.8771
119 5XM 0.8766
120 NK5 0.8765
121 GJG 0.8765
122 BMC 0.8764
123 H2B 0.8764
124 PMM 0.8757
125 3MI 0.8756
126 OA4 0.8755
127 ZTW 0.8755
128 47X 0.8752
129 1Q1 0.8749
130 WDW 0.8747
131 0J4 0.8746
132 Q9T 0.8745
133 WV7 0.8744
134 CIU 0.8744
135 ZW2 0.8743
136 F4U 0.8742
137 B61 0.8741
138 IS2 0.8741
139 0FR 0.8738
140 E6Q 0.8735
141 W23 0.8735
142 R18 0.8733
143 JOB 0.8731
144 2UV 0.8730
145 17M 0.8730
146 FBC 0.8729
147 J1K 0.8727
148 2P3 0.8725
149 0RY 0.8725
150 LVB 0.8724
151 OCZ 0.8723
152 4YF 0.8723
153 KU1 0.8722
154 C0E 0.8721
155 C1E 0.8720
156 22M 0.8720
157 LUM 0.8719
158 1XS 0.8716
159 3WF 0.8715
160 L2K 0.8715
161 5XL 0.8715
162 397 0.8714
163 0SX 0.8713
164 X2M 0.8712
165 A26 0.8711
166 29F 0.8711
167 XYP XYP 0.8708
168 92O 0.8708
169 ZSP 0.8703
170 QAD 0.8700
171 OUA 0.8697
172 0DJ 0.8697
173 AQN 0.8695
174 7PJ 0.8693
175 334 0.8692
176 789 0.8688
177 2JX 0.8687
178 9JT 0.8687
179 7PS 0.8687
180 0UL 0.8686
181 AJ1 0.8684
182 53N 0.8683
183 ESZ 0.8683
184 9KZ 0.8683
185 ECS 0.8681
186 HMO 0.8681
187 GEN 0.8681
188 HRD 0.8680
189 QNM 0.8678
190 PB2 0.8678
191 6VW 0.8678
192 ZEA 0.8675
193 GW3 0.8674
194 MR5 0.8673
195 SJR 0.8670
196 3VS 0.8669
197 D26 0.8669
198 39Z 0.8667
199 TJM 0.8666
200 MR4 0.8666
201 HDI 0.8666
202 TID 0.8666
203 39R 0.8665
204 6T5 0.8665
205 LC1 0.8664
206 1DR 0.8661
207 QBP 0.8661
208 XEV 0.8659
209 5OR 0.8656
210 D25 0.8651
211 OAL 0.8649
212 47V 0.8649
213 613 0.8648
214 5VU 0.8647
215 WLH 0.8646
216 6FB 0.8644
217 QS4 0.8643
218 FZ0 0.8643
219 NRA 0.8643
220 AO 0.8640
221 NQ8 0.8636
222 657 0.8636
223 8Y7 0.8634
224 6DQ 0.8634
225 NAR 0.8634
226 3QI 0.8633
227 NDR 0.8630
228 1Q4 0.8630
229 XAV 0.8630
230 AUG 0.8629
231 0MB 0.8628
232 4AB 0.8628
233 8M5 0.8628
234 HPK 0.8627
235 DHT 0.8627
236 X8I 0.8627
237 WA1 0.8627
238 1V8 0.8626
239 C4E 0.8623
240 52F 0.8621
241 AH6 0.8620
242 S0D 0.8619
243 J3Z 0.8618
244 MR6 0.8617
245 LRT 0.8617
246 XYS XYS 0.8614
247 D9T 0.8612
248 AV7 0.8612
249 RF2 0.8609
250 2QU 0.8606
251 TMP 0.8606
252 7G0 0.8605
253 AVX 0.8601
254 GN5 0.8599
255 HFS 0.8598
256 TKT 0.8597
257 5E5 0.8594
258 205 0.8594
259 WCU 0.8594
260 D1G 0.8594
261 ASD 0.8592
262 NIF 0.8589
263 I2E 0.8588
264 1FL 0.8587
265 SNV 0.8586
266 PIQ 0.8585
267 S0J 0.8582
268 AOX 0.8581
269 S7D 0.8581
270 TES 0.8573
271 KLE 0.8564
272 1R5 0.8562
273 RYV 0.8561
274 JAH 0.8561
275 3N1 0.8559
276 5SD 0.8553
277 ESL 0.8548
278 5TU 0.8546
279 5C1 0.8542
280 U55 0.8525
281 4BX 0.8517
282 IIH 0.8508
283 AND 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PPM; Ligand: JG1; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 3ppm.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3A1I UNU 12.5654
2 5H6S HDH 25.1559
3 5H6S HDH 25.1559
4 5H6S HDH 25.1559
Pocket No.: 2; Query (leader) PDB : 3PPM; Ligand: JG1; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 3ppm.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3A1I UNU 12.5654
2 5H6S HDH 25.1559
3 5H6S HDH 25.1559
4 5H6S HDH 25.1559
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