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 46 families.
1 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
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: 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 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: 3et1.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3ET1; Ligand: ET1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3et1.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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