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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 46 families.
1 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 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 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
8 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
9 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
10 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
11 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
12 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
13 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
14 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
15 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
16 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
8 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
9 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
10 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
11 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
12 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
13 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
14 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
15 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
16 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
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 with APoc: 122
This union binding pocket(no: 1) in the query (biounit: 2p54.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 1UO4 PIH None
3 4WG0 CHD None
4 2QEH SRO None
5 3KYQ DPV None
6 1UO5 PIH None
7 1ZEI CRS None
8 4NZ6 DLY 0.749064
9 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 1.49813
10 3X01 AMP 1.87266
11 2VDY HCY 1.87266
12 2O3Z AI7 1.87266
13 3B9Z CO2 2.24719
14 1TV5 N8E 2.24719
15 4XDY HIO 2.24719
16 4MRP GSH 2.24719
17 3NB0 G6P 2.24719
18 4RW3 SHV 2.62172
19 2HZL PYR 2.62172
20 1NF8 BOG 2.89855
21 4O08 PO6 2.99625
22 5FPN KYD 2.99625
23 5B0I BOG 2.99625
24 5GQX GLC GLC GLC GLC 2.99625
25 5E4R 40E 2.99625
26 3TDC 0EU 3.74532
27 4MNS 2AX 3.77358
28 4O4Z N2O 3.8961
29 3NJQ NJQ 4.14508
30 4IHL 1F5 4.68085
31 3IX9 MTX 4.73684
32 5EXA 5SO 4.78261
33 2Y2B AH0 4.81283
34 5WS9 ATP 4.86891
35 2RH1 CLR 4.86891
36 3DFR MTX 4.93827
37 1LNX URI 4.93827
38 3ZQE DXC 5.24345
39 2JHP GUN 5.61798
40 4EIL FOL 5.61798
41 4DDY DN6 5.70342
42 4DE3 DN8 5.70342
43 1T0S BML 5.81395
44 2XN5 FUN 5.99251
45 2X1L MET 5.99251
46 2XEM SSV 6
47 2Y9G LBT 6
48 2Y9G LAT 6
49 4YMU ARG 6.36364
50 4IA6 EIC 6.36704
51 1R6N 434 6.63507
52 4HBM 0Y7 6.66667
53 6BR8 6OU 6.74603
54 2BCG GER 7.11611
55 1ZDT PEF 7.46888
56 5LX9 OLB 7.49064
57 5LWY OLB 7.49064
58 4XCP PLM 7.64706
59 1YMT DR9 7.72358
60 5G5W R8C 7.86517
61 4J26 EST 7.91667
62 4J24 EST 7.91667
63 2CB8 MYA 8.04598
64 4LWU 20U 8.23529
65 5CX6 CDP 8.2397
66 4OAS 2SW 8.33333
67 3RY9 1CA 8.4
68 3KJQ B94 8.42105
69 1SR7 MOF 8.49421
70 4OAR 2S0 8.52713
71 4E2J MOF 8.8
72 3GN8 DEX 8.83534
73 5UFS 1TA 8.87097
74 2Q1H AS4 9.2
75 3IA4 MTX 9.25926
76 5FQK 6NT 9.29368
77 1RV1 IMZ 9.41177
78 1NHZ 486 9.73783
79 1M2Z BOG 10.1167
80 1M2Z DEX 10.1167
81 4P6X HCY 10.1961
82 3B6C SDN 10.2564
83 2Y69 CHD 10.3093
84 4P6W MOF 10.3175
85 4OGQ UMQ 10.6145
86 4OGQ SQD 10.6145
87 5UC1 486 10.8108
88 4V1F BQ1 11.6279
89 2BJ4 OHT 11.9048
90 4LSJ LSJ 12.0155
91 3RMK BML 12.0482
92 3PHQ KDO 12.1622
93 3W54 RNB 12.7341
94 5AAV GW5 13.0952
95 2QE4 JJ3 13.3065
96 5ZCO CHD 13.5593
97 5Z84 CHD 13.5593
98 3KP6 SAL 14.5695
99 1HBK MYR 15.7303
100 5C9J DAO 19.1919
101 1YOK P6L 25
102 1YUC EPH 25.098
103 5UNJ RJW 26.1224
104 5L7G 6QE 26.5918
105 4UDB CV7 26.5918
106 3VRV YSD 34.8315
107 2O4J VD4 34.8315
108 3KPE TM3 35.8974
109 1DB1 VDX 35.9073
110 6FX0 E9T 36.3296
111 2LBD REA 36.7041
112 1XAP TTB 36.7041
113 3OKI OKI 37.3391
114 5NTW 98N 38.5214
115 3KFC 61X 39.1304
116 3FAL LO2 39.8496
117 3FAL REA 39.8496
118 5IXK 6EW 39.9123
119 5NTP 98E 40.3361
120 3L0E G58 41.1067
121 1FCZ 156 41.2766
122 1YRO UDP 41.6667
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