Receptor
PDB id Resolution Class Description Source Keywords
2P54 1.79 Å EC: 2.3.1.48 A CRYSTAL STRUCTURE OF PPAR ALPHA BOUND WITH SRC1 PEPTIDE AND GW735 HOMO SAPIENS PPAR ALPHA GW735 SRC1 AGONIST HDLC TRANSCRIPTION
Ref.: SUBSTITUTED 2-[(4-AMINOMETHYL)PHENOXY]-2-METHYLPROPIONIC ACID PPAR AGONISTS. 1.DISCOVERY OF A NOVEL SERIES OF POTENT HDLC RAISING AGENTS. J.MED.CHEM. V. 50 685 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
735 A:469;
Valid;
none;
submit data
478.484 C23 H21 F3 N2 O4 S Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P54 1.79 Å EC: 2.3.1.48 A CRYSTAL STRUCTURE OF PPAR ALPHA BOUND WITH SRC1 PEPTIDE AND GW735 HOMO SAPIENS PPAR ALPHA GW735 SRC1 AGONIST HDLC TRANSCRIPTION
Ref.: SUBSTITUTED 2-[(4-AMINOMETHYL)PHENOXY]-2-METHYLPROPIONIC ACID PPAR AGONISTS. 1.DISCOVERY OF A NOVEL SERIES OF POTENT HDLC RAISING AGENTS. J.MED.CHEM. V. 50 685 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
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: 735; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 735 1 1
2 EG6 0.511628 0.720588
3 WEF 0.484211 0.796875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P54; Ligand: 735; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 2p54.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KYQ DPV 0.02886 0.40651 None
2 3B9Z CO2 0.01437 0.43971 2.24719
3 1TV5 N8E 0.0196 0.42769 2.24719
4 4XDY HIO 0.01503 0.42129 2.24719
5 4RW3 SHV 0.02553 0.40512 2.62172
6 1NF8 BOG 0.01377 0.43493 2.89855
7 3TDC 0EU 0.02111 0.43183 3.74532
8 4MNS 2AX 0.01398 0.40181 3.77358
9 3IX9 MTX 0.0006627 0.46012 4.73684
10 2Y2B AH0 0.02536 0.41053 4.81283
11 2XN5 FUN 0.007509 0.42792 5.99251
12 2X1L MET 0.02785 0.40956 5.99251
13 2XEM SSV 0.01647 0.4109 6
14 2Y9G LBT 0.02958 0.40753 6
15 4HBM 0Y7 0.01243 0.40571 6.66667
16 1ZDT PEF 0.001514 0.42039 7.46888
17 5LX9 OLB 0.008513 0.41708 7.49064
18 5LWY OLB 0.01638 0.40354 7.49064
19 1YMT DR9 0.002311 0.41459 7.72358
20 5G5W R8C 0.0009393 0.42214 7.86517
21 2CB8 MYA 0.02563 0.41268 8.04598
22 4OAS 2SW 0.005615 0.41449 8.33333
23 3RY9 1CA 0.002084 0.43756 8.4
24 1SR7 MOF 0.001516 0.42623 8.49421
25 4E2J MOF 0.00204 0.42321 8.8
26 5UFS 1TA 0.005033 0.4068 8.87097
27 5FQK 6NT 0.01392 0.42603 9.29368
28 1NHZ 486 0.001945 0.40315 9.73783
29 4P6W MOF 0.006392 0.40245 10.3175
30 4LSJ LSJ 0.001642 0.40083 12.0155
31 3W54 RNB 0.00741 0.41255 12.7341
32 3V49 PK0 0.001209 0.41869 13.1579
33 2QE4 JJ3 0.003029 0.43288 13.3065
34 2AX9 BHM 0.004591 0.4159 13.6719
35 1YOK P6L 0.004681 0.41122 25
36 1YUC EPH 0.00308 0.40813 25.098
37 5UNJ RJW 0.001927 0.44328 26.1224
38 5L7G 6QE 0.0008915 0.4166 26.5918
39 4UDB CV7 0.002482 0.41329 26.5918
40 3VRV YSD 0.001037 0.45016 34.8315
41 2O4J VD4 0.001465 0.41449 34.8315
42 1DB1 VDX 0.0003691 0.45253 35.9073
43 2LBD REA 0.002476 0.40667 36.7041
44 5NTW 98N 0.003804 0.40735 38.5214
45 3KFC 61X 0.00004655 0.4891 39.1304
46 3FAL LO2 0.0001478 0.46716 39.8496
47 5IXK 6EW 0.00613 0.40946 39.9123
48 4ZOM 4Q3 0.01015 0.42225 40.4444
49 3L0E G58 0.0005726 0.43716 41.1067
50 1FCZ 156 0.001326 0.41315 41.2766
51 1YRO UDP 0.03026 0.4166 41.6667
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