Receptor
PDB id Resolution Class Description Source Keywords
3V9T 1.65 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE PPARGAMMA-LBD COMPLEXED WITH A CERC DERIVATIVE MODULATOR HOMO SAPIENS THREE-LAYERED ALPHA-HELICAL SANDWICH TRANSCRIPTION REGULATITRANSCRIPTION-TRANSCRIPTION REGULATOR COMPLEX
Ref.: SUBSTITUENTS AT THE NAPHTHALENE C3 POSITION OF (-)-CERCOSPORAMIDE DERIVATIVES SIGNIFICANTLY AFFECT MAXIMAL EFFICACY AS PPAR(GAMMA) PARTIAL AGONISTS BIOORG.MED.CHEM.LETT. V. 22 1348 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
17L A:501;
Valid;
none;
submit data
529.537 C30 H27 N O8 CCOc1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B1M 1.6 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE PPARGAMMA-LBD COMPLEXED WITH A CERC DERIVATIVE MODULATOR CERCO-A HOMO SAPIENS TRANSCRIPTION
Ref.: PHARMACOLOGY AND IN VITRO PROFILING OF A NOVEL PERO PROLIFERATOR-ACTIVATED RECEPTOR GAMMA LIGAND, CERCO BIOL.PHARM.BULL. V. 34 1094 2011
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 5Z5S - RTE C22 H16 Cl F N2 O4 Cn1c2cc(cc....
2 3V9V - 21L C32 H29 N O9 CC(=O)C1=C....
3 5Z6S - RTF C23 H21 N3 O4 Cc1cc(c(nc....
4 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
5 3B1M Ki = 3.3 nM KRC C30 H27 N O7 CCc1ccc2cc....
6 6IZN - B1O C23 H20 F N3 O4 Cc1ccc(c(n....
7 6IZM - B0X C23 H21 N3 O4 Cc1ccc(c(n....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 6KXY - T06 C20 H22 F N3 O2 CCc1cc(c2c....
2 6KXX - T02 C17 H16 Cl N3 O2 Cc1cc(c2c(....
3 5Z5S - RTE C22 H16 Cl F N2 O4 Cn1c2cc(cc....
4 3V9V - 21L C32 H29 N O9 CC(=O)C1=C....
5 5Z6S - RTF C23 H21 N3 O4 Cc1cc(c(nc....
6 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
7 3B1M Ki = 3.3 nM KRC C30 H27 N O7 CCc1ccc2cc....
8 6IZN - B1O C23 H20 F N3 O4 Cc1ccc(c(n....
9 6IZM - B0X C23 H21 N3 O4 Cc1ccc(c(n....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 6KXY - T06 C20 H22 F N3 O2 CCc1cc(c2c....
2 6KXX - T02 C17 H16 Cl N3 O2 Cc1cc(c2c(....
3 6K0T - CTU C29 H22 Cl F N4 O3 C/C(=C1/c2....
4 5Z5S - RTE C22 H16 Cl F N2 O4 Cn1c2cc(cc....
5 3V9V - 21L C32 H29 N O9 CC(=O)C1=C....
6 5Z6S - RTF C23 H21 N3 O4 Cc1cc(c(nc....
7 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
8 3B1M Ki = 3.3 nM KRC C30 H27 N O7 CCc1ccc2cc....
9 6IZN - B1O C23 H20 F N3 O4 Cc1ccc(c(n....
10 6IZM - B0X C23 H21 N3 O4 Cc1ccc(c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 17L; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 17L 1 1
2 21L 0.715517 0.866667
3 24L 0.709402 0.83871
4 CEK 0.709091 0.962963
5 KRC 0.666667 0.929825
6 FCM 0.608333 0.868852
Similar Ligands (3D)
Ligand no: 1; Ligand: 17L; 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 : 3B1M; Ligand: KRC; 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: 3b1m.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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