Receptor
PDB id Resolution Class Description Source Keywords
1UPV 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE HUMAN LIVER X RECEPTOR BETA LIGAND DOMAIN IN COMPLEX WITH A SYNTHETIC AGONIST HOMO SAPIENS RECEPTOR NUCLEAR HORMONE RECEPTOR LIGAND BINDING DOMAIN LRECEPTOR TRANSCRIPTION FACTOR
Ref.: CRYSTAL STRUCTURE OF THE HUMAN LIVER X RECEPTOR BET LIGAND-BINDING DOMAIN IN COMPLEX WITH A SYNTHETIC A J.MOL.BIOL. V. 334 853 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
444 A:462;
Valid;
none;
submit data
481.333 C17 H12 F9 N O3 S c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KFC 2.4 Å NON-ENZYME: SIGNAL_HORMONE COMPLEX STRUCTURE OF LXR WITH AN AGONIST HOMO SAPIENS NUCLEAR RECEPTOR LXR LIVER X RECEPTOR LXR AGONIST LXR LIDNA-BINDING METAL-BINDING NUCLEUS RECEPTOR TRANSCRIPTIOTRANSCRIPTION REGULATION ZINC-FINGER
Ref.: 4-(3-ARYLOXYARYL)QUINOLINE SULFONES ARE POTENT LIVE RECEPTOR AGONISTS. BIOORG.MED.CHEM.LETT. V. 20 209 2010
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 301 families.
1 1PQ9 - BNS C6 H6 O3 S c1ccc(cc1)....
2 4RAK Ki = 14 nM 652 C28 H29 Cl N2 O3 S CC(C)(c1cc....
3 6S4T Ki = 0.00000079 M KVB C32 H24 F3 N O3 c1ccc(cc1)....
4 1UPV - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
5 1PQ6 - 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
6 6S4N Kd = 1.6 uM KUW C24 H27 Cl N4 O5 S CC(C)N1C(=....
7 1UPW - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
8 5JY3 Ki = 12 nM 6OX C29 H28 Cl2 F2 N2 O4 S CC(C)(c1cn....
9 3KFC ic50 = 2.8 nM 61X C23 H16 F3 N O3 S CS(=O)(=O)....
10 6S5K Ki = 0.00000079 M KWE C28 H28 N2 O2 c1ccc(cc1)....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 1PQ9 - BNS C6 H6 O3 S c1ccc(cc1)....
2 4RAK Ki = 14 nM 652 C28 H29 Cl N2 O3 S CC(C)(c1cc....
3 6S4T Ki = 0.00000079 M KVB C32 H24 F3 N O3 c1ccc(cc1)....
4 1UPV - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
5 1PQ6 - 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
6 6S4N Kd = 1.6 uM KUW C24 H27 Cl N4 O5 S CC(C)N1C(=....
7 1UPW - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
8 5JY3 Ki = 12 nM 6OX C29 H28 Cl2 F2 N2 O4 S CC(C)(c1cn....
9 3KFC ic50 = 2.8 nM 61X C23 H16 F3 N O3 S CS(=O)(=O)....
10 6S5K Ki = 0.00000079 M KWE C28 H28 N2 O2 c1ccc(cc1)....
50% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 4Q0A Kd = 0.33 uM 4OA C24 H40 O3 C[C@H](CCC....
2 3A3Z - 2MV C29 H46 O4 C[C@H]1[C@....
3 1IE8 - KH1 C29 H48 O4 CCC(CC)(CC....
4 2HAS - C3O C30 H50 O4 CCCO[C@H]1....
5 1S0Z - EB1 C30 H46 O3 CCC(CC)(C=....
6 3AZ1 - DS2 C27 H38 O5 CCC(CC)(c1....
7 1IE9 - VDX C27 H44 O3 C[C@H](CCC....
8 2HAM - C33 C30 H50 O3 CCC[C@H]1[....
9 2HB8 - MVD C28 H46 O3 C[C@H]1[C@....
10 3CS4 - COV C28 H44 O4 C[C@]12CCC....
11 1S19 - MC9 C27 H40 O3 C[C@H](C=C....
12 3M7R - VDX C27 H44 O3 C[C@H](CCC....
13 3A40 - 23R C29 H46 O4 C[C@H]1[C@....
14 3AUR - CA9 C27 H42 O3 C[C@H]1[C@....
15 3KPZ - ZNE C28 H41 N O3 S C[C@H](CCC....
16 1TXI - TX5 C27 H40 O3 C[C@H](CC#....
17 1DB1 Kd = 0.55 nM VDX C27 H44 O3 C[C@H](CCC....
18 4G2I - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
19 3CS6 - 0CO C28 H44 O4 C[C@]12CCC....
20 3AZ2 - DS3 C30 H44 O5 CCC(CC)(c1....
21 3AZ3 - DS6 C31 H46 O5 CCC(CC)(c1....
22 5YT2 - 90O C29 H48 O4 C[C@H](CCC....
23 5GIE Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
24 2HB7 - O1C C30 H50 O4 C[C@H](CCC....
25 3VHW - VHW C34 H50 O7 CCC1(CC/C(....
26 2HAR - OCC C30 H50 O5 C[C@H](CCC....
27 5GID Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
28 3TKC - FMV C28 H40 O4 C[C@H](c1c....
29 4ITE - TEY C30 H48 N4 O3 C[C@H](CCC....
30 1PQ9 - BNS C6 H6 O3 S c1ccc(cc1)....
31 4RAK Ki = 14 nM 652 C28 H29 Cl N2 O3 S CC(C)(c1cc....
32 6S4T Ki = 0.00000079 M KVB C32 H24 F3 N O3 c1ccc(cc1)....
33 1UPV - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
34 1PQ6 - 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
35 6S4N Kd = 1.6 uM KUW C24 H27 Cl N4 O5 S CC(C)N1C(=....
36 1UPW - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
37 5JY3 Ki = 12 nM 6OX C29 H28 Cl2 F2 N2 O4 S CC(C)(c1cn....
38 3KFC ic50 = 2.8 nM 61X C23 H16 F3 N O3 S CS(=O)(=O)....
39 6S5K Ki = 0.00000079 M KWE C28 H28 N2 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 444; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 444 1 1
2 0KS 0.551724 0.886792
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KFC; Ligand: 61X; 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: 3kfc.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KFC; Ligand: 61X; 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: 3kfc.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KFC; Ligand: 61X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3kfc.bio2) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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