Receptor
PDB id Resolution Class Description Source Keywords
3ET1 2.5 Å EC: 2.3.1.48 STRUCTURE OF PPARALPHA WITH 3-[5-METHOXY-1-(4-METHOXY- BENZENESULFONYL)-1H-INDOL-3-YL]-PROPIONIC ACID HOMO SAPIENS PPAR PPARA PPARALPHA DRUG DISCOVERY DIABETES ADIPONECTIN METABOLIC DISEASE FRAGMENT-BASED DRUG DISCOVERY SCAFFOLD-BASED DRUG DISCOVERY ACTIVATOR DNA- BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERACYLTRANSFERASE ALTERNATIVE SPLICING CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEIN PROTO-ONCOGENE TRANSFERASEUBL CONJUGATION TRANSCRIPTION/TRANSFERASE COMPLEX
Ref.: SCAFFOLD-BASED DISCOVERY OF INDEGLITAZAR, A PPAR PAN-ACTIVE ANTI-DIABETIC AGENT PROC.NATL.ACAD.SCI.USA V. 106 262 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ET1 A:1;
B:2;
Valid;
Valid;
none;
none;
submit data
389.422 C19 H19 N O6 S COc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ET1 2.5 Å EC: 2.3.1.48 STRUCTURE OF PPARALPHA WITH 3-[5-METHOXY-1-(4-METHOXY- BENZENESULFONYL)-1H-INDOL-3-YL]-PROPIONIC ACID HOMO SAPIENS PPAR PPARA PPARALPHA DRUG DISCOVERY DIABETES ADIPONECTIN METABOLIC DISEASE FRAGMENT-BASED DRUG DISCOVERY SCAFFOLD-BASED DRUG DISCOVERY ACTIVATOR DNA- BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERACYLTRANSFERASE ALTERNATIVE SPLICING CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEIN PROTO-ONCOGENE TRANSFERASEUBL CONJUGATION TRANSCRIPTION/TRANSFERASE COMPLEX
Ref.: SCAFFOLD-BASED DISCOVERY OF INDEGLITAZAR, A PPAR PAN-ACTIVE ANTI-DIABETIC AGENT PROC.NATL.ACAD.SCI.USA V. 106 262 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
3 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
4 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
5 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
6 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
7 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
8 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
9 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
10 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
11 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
12 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
3 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
4 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
5 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
6 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
7 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
8 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
9 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
10 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
11 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
12 4DM6 - TTB C24 H28 O2 C/C(=Cc1cc....
13 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ET1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ET1 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ET1; Ligand: ET1; Similar sites found: 75
This union binding pocket(no: 1) in the query (biounit: 3et1.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KO0 TFP 0.01058 0.426 None
2 3RET PYR 0.006499 0.41056 None
3 3RET SAL 0.006499 0.41056 None
4 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.02357 0.4034 1.37457
5 4UCC ZKW 0.02626 0.40551 1.71674
6 2VDY HCY 0.02046 0.40516 1.71821
7 3P9T TCL 0.005906 0.42095 2.28311
8 5X20 AOT 0.0184 0.40873 2.4055
9 5VRH OLB 0.02411 0.40318 2.74914
10 1NF8 BOG 0.0132 0.42232 2.89855
11 4ORM FMN 0.009309 0.44014 3.43643
12 4ORM ORO 0.009309 0.44014 3.43643
13 4ORM 2V6 0.009309 0.44014 3.43643
14 3E8T UQ8 0.01974 0.41843 4.09091
15 4Y2H SAH 0.01525 0.41327 4.12371
16 3G58 988 0.0116 0.40685 4.12371
17 3B9Z CO2 0.01417 0.4101 4.811
18 1VBJ CIT 0.01871 0.40246 4.98221
19 1L0I PSR 0.01456 0.41546 5.12821
20 2JHP GUN 0.008206 0.42574 5.15464
21 4IS0 1R4 0.00954 0.40293 5.39419
22 2XN5 FUN 0.006367 0.41939 5.49828
23 2XEM SSV 0.009373 0.41131 6
24 5G5W R8C 0.00001461 0.45761 7.5
25 4J26 EST 0.001124 0.4503 7.91667
26 4J24 EST 0.001044 0.42155 7.91667
27 1YMT DR9 0.004974 0.42335 8.13008
28 3RY9 1CA 0.0003113 0.46062 8.4
29 1SR7 MOF 0.00008257 0.5098 8.49421
30 4OAR 2S0 0.0002361 0.44989 8.52713
31 4E2J MOF 0.0001247 0.44786 8.8
32 3GN8 DEX 0.0005529 0.4356 8.83534
33 5UFS 1TA 0.0001339 0.4472 8.87097
34 2VWA PTY 0.02267 0.409 8.91089
35 5V4R MGT 0.02051 0.40891 9.25926
36 1NHZ 486 0.000145 0.44581 9.28571
37 3R1V AZB 0.009033 0.40715 9.44882
38 2Q1H AS4 0.0004342 0.45661 9.6
39 4XIZ LPP 0.0132 0.40885 10
40 1M2Z DEX 0.0006063 0.4352 10.1167
41 1M2Z BOG 0.011 0.42085 10.1167
42 4P6X HCY 0.0007401 0.44858 10.1961
43 4P6W MOF 0.000937 0.41665 10.3175
44 2Q2Y MKR 0.01478 0.41196 11.3402
45 2Q2Y ADP 0.0155 0.41196 11.3402
46 3W54 RNB 0.009422 0.40318 11.6838
47 4LSJ LSJ 0.0002777 0.46951 12.0155
48 3V49 PK0 0.0003951 0.46851 13.1579
49 4MA7 P2Z 0.002801 0.42482 13.1579
50 4RW3 SHV 0.01521 0.40582 13.4021
51 2QZT PLM 0.007254 0.41583 13.5135
52 1XVB 3BR 0.005725 0.4216 13.7457
53 4RJD TFP 0.01781 0.40374 15.1515
54 4ZGM 32M 0.03419 0.40128 16.129
55 5U98 1KX 0.03893 0.40568 19.1919
56 5L7G 6QE 0.0001782 0.44284 23.2787
57 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.01746 0.40235 23.2787
58 1YOK P6L 0.001148 0.46214 25
59 4UDB CV7 0.000184 0.431 26.1029
60 5UNJ RJW 0.0004592 0.45806 26.1224
61 2BJ4 OHT 0.0005717 0.45353 29.7619
62 5OCA 9QZ 0.01981 0.41008 31.25
63 2O4J VD4 0.0004276 0.40641 31.9588
64 1N46 PFA 0.004809 0.42108 33.3333
65 1DB1 VDX 0.00006986 0.51475 35.9073
66 3FS1 MYR 0.005113 0.4034 36.9565
67 2E2R 2OH 0.001518 0.4552 37.5
68 5NTW 98N 0.0003203 0.40425 38.5214
69 3KFC 61X 0.0000103 0.42779 39.1304
70 3FAL LO2 0.00003519 0.42252 39.8496
71 3FAL REA 0.00431 0.41872 39.8496
72 5IXK 6EW 0.001435 0.41947 39.9123
73 4ZOM 4Q3 0.00495 0.4047 40.4444
74 1DKF BMS 0.001585 0.4041 40.8511
75 3L0E G58 0.00008857 0.50158 41.1067
Pocket No.: 2; Query (leader) PDB : 3ET1; Ligand: ET1; Similar sites found: 67
This union binding pocket(no: 2) in the query (biounit: 3et1.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01037 0.42544 None
2 3KYQ DPV 0.02088 0.40455 None
3 1UO5 PIH 0.01094 0.40136 None
4 1Q1Y BB2 0.01172 0.40073 1.57068
5 1I0B PEL 0.01915 0.40621 1.71821
6 4QWT ACD 0.006783 0.41084 2.06186
7 2Q8H TF4 0.01065 0.40672 2.06186
8 5DCH 1YO 0.001933 0.46125 2.08333
9 2YLD CMO 0.01938 0.40772 2.3622
10 2BP1 FLC 0.005253 0.44195 2.4055
11 1GVE CIT 0.01062 0.42323 2.4055
12 1XX4 BAM 0.0182 0.40927 2.68199
13 3LXI CAM 0.01788 0.40901 3.43643
14 1TV5 N8E 0.01635 0.40889 3.43643
15 3E3U NVC 0.009294 0.40537 3.5533
16 5UGW GSH 0.007644 0.41863 4
17 3G4G D71 0.006338 0.40201 4.12371
18 3IX9 MTX 0.01444 0.40023 4.21053
19 3Q8G PEE 0.01962 0.41483 4.46735
20 1N8V BDD 0.0144 0.40395 5.35714
21 4V3I ASP LEU THR ARG PRO 0.0232 0.40659 5.44747
22 3W68 VIV 0.007108 0.40173 5.6391
23 3SQP 3J8 0.006813 0.43348 5.84192
24 1DTL BEP 0.00563 0.41954 6.21118
25 4YMU ARG 0.0167 0.41272 6.36364
26 2V57 PRL 0.008631 0.42761 6.52921
27 1R6N 434 0.02483 0.40216 6.63507
28 5V3Y 5V8 0.0006481 0.41071 6.64336
29 2EVL GAL SPH EIC 0.02203 0.41166 6.69856
30 2QJY UQ2 0.009526 0.42341 6.95187
31 1XMY ROL 0.003634 0.43803 7.2165
32 1XM4 PIL 0.005754 0.4191 7.2165
33 1XMU ROF 0.00842 0.40735 7.2165
34 1ZDT PEF 0.0005542 0.40928 7.46888
35 2P1C GG3 0.009907 0.40764 7.56014
36 3GXO MQA 0.01993 0.40133 8.40108
37 3SE5 ANP 0.003389 0.42138 8.53659
38 4DNJ ANN 0.02761 0.40267 8.59107
39 5CHR 4NC 0.002357 0.4556 8.75912
40 1XZ3 ICF 0.01532 0.41608 9.1954
41 1OW4 2AN 0.006492 0.41662 9.30233
42 1RV1 IMZ 0.01259 0.40304 9.41177
43 4XNV BUR 0.0115 0.42256 9.62199
44 5KAU RHQ 0.005561 0.40446 10.303
45 2Y69 CHD 0.0192 0.41233 10.3093
46 1PJS SAH 0.007699 0.40023 10.6529
47 5MWE TCE 0.003139 0.44652 11.4286
48 5MES 7LT 0.007538 0.41356 12.3894
49 2V5E SCR 0.0202 0.42376 12.8713
50 4RW3 TDA 0.03829 0.4021 13.4021
51 3KP6 SAL 0.02626 0.40293 14.5695
52 2ALG DAO 0.01451 0.41476 16.3043
53 4F4S EFO 0.007796 0.42642 17.1053
54 3G08 FEE 0.0182 0.41642 19.1919
55 5L2J 6UL 0.02059 0.41978 19.3878
56 5L2J 70E 0.02177 0.41978 19.3878
57 1YUC EPH 0.0008057 0.4115 25.098
58 1ZDU P3A 0.000693 0.40966 26.1224
59 1G2N EPH 0.003321 0.4214 28.7879
60 3AQT RCO 0.006223 0.43475 31.25
61 4Q0A 4OA 0.003607 0.41254 32.646
62 5GIC DLC 0.0004547 0.401 37.2
63 4S15 4D8 0.001994 0.41308 38.6719
64 1N83 CLR 0.001178 0.40596 39.2593
65 5K13 6Q7 0.002364 0.40782 39.4309
66 1DKF OLA 0.009114 0.40576 40.8511
67 1FCZ 156 0.0009181 0.41217 41.2766
68 3R9V DXC 0.007874 0.44531 50
69 2Z7I 742 0.03063 0.41295 50
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