Receptor
PDB id Resolution Class Description Source Keywords
3LMP 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE PPARGAMMA-LBD COMPLEXED WITH A CERC DERIVATIVE MODULATOR HOMO SAPIENS THREE-LAYERED ALPHA-HELICAL SANDWICH ACTIVATOR ALTERNATIVESPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDINGBINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RETRANSCRIPTION TRANSCRIPTION REGULATION ZINC-FINGER
Ref.: DISCOVERY OF A NOVEL SELECTIVE PPARGAMMA MODULATOR (-)-CERCOSPORAMIDE DERIVATIVES BIOORG.MED.CHEM.LETT. V. 20 2095 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CEK A:23;
Valid;
none;
Ki = 14 nM
485.485 C28 H23 N O7 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FUR 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF PPARG IN COMPLEX WITH INT131 HOMO SAPIENS NUCLEAR RECEPTOR PPARGAMMA PARTIAL AGONIST ACTIVATOR ALTSPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDINGBINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RETRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERTRANSCRIPTION-TRANSCRIPTION REGULATOR COMPLEX
Ref.: INT131: A SELECTIVE MODULATOR OF PPAR GAMMA. J.MOL.BIOL. V. 386 1301 2009
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
2 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
3 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
4 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
5 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
6 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
7 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
8 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
9 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
10 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
11 3FEJ ic50 = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
12 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
13 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 7BQ4 - EPA C20 H30 O2 CCC=C/CC=C....
3 7BPY - E0O C10 H11 Cl O3 CC(C)(C(=O....
4 7BPZ - PEM C19 H20 Cl N O4 CC(C)(C(=O....
5 7BQ1 - PLM C16 H32 O2 CCCCCCCCCC....
6 7BQ0 - F5A C17 H15 Cl O4 CC(C)(C(=O....
7 7BQ2 - P7F C28 H30 N2 O6 CC[C@H](C(....
8 7BQ3 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
9 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
10 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
11 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
12 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
13 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
14 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
15 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
16 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
17 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
18 6ILQ ic50 = 0.44 uM AE0 C30 H34 N4 O5 CCCCC1=NC(....
19 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
20 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
21 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
22 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
23 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
24 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 7BQ4 - EPA C20 H30 O2 CCC=C/CC=C....
3 7BPY - E0O C10 H11 Cl O3 CC(C)(C(=O....
4 7BPZ - PEM C19 H20 Cl N O4 CC(C)(C(=O....
5 7BQ1 - PLM C16 H32 O2 CCCCCCCCCC....
6 7BQ0 - F5A C17 H15 Cl O4 CC(C)(C(=O....
7 7BQ2 - P7F C28 H30 N2 O6 CC[C@H](C(....
8 7BQ3 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
9 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
10 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
11 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
12 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
13 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
14 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
15 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
16 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
17 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
18 6ILQ ic50 = 0.44 uM AE0 C30 H34 N4 O5 CCCCC1=NC(....
19 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
20 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
21 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
22 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
23 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
24 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CEK; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CEK 1 1
2 KRC 0.75 0.928571
3 21L 0.720721 0.896552
4 17L 0.709091 0.962963
5 24L 0.699115 0.866667
6 FCM 0.651786 0.866667
Similar Ligands (3D)
Ligand no: 1; Ligand: CEK; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FUR; Ligand: Z12; 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: 3fur.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
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