Receptor
PDB id Resolution Class Description Source Keywords
4M8E 2.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN RETINOID X RECEPTOR ALPHA-LIGAND DOMAIN COMPLEX WITH (S) 4-METHYL 9CUAB30 COACTIVATOR PEPTID HOMO SAPIENS ANTIPARALLEL SANDWICH LIGAND BINDING COACTIVATOR BINDING DIMERIZATION ACTIVATION FUNCTION TRANSCRIPTION NUCLEAR RLIGAND BINDING DOMIAN LIGAND BINDING POCKET COACTIVATOR BSITE CANCER 4-METHYL 9CUAB30 ((2E 4E 6Z 8E)-8-[(4-prime S)ME4-prime -DIHYDRO-1-prime (2-prime H)-NAPHTHALEN-1-prime -YLIDENE]-3 7-DIMETHYL-2 OCTATRIENOIC ACID)
Ref.: METHYL-SUBSTITUTED CONFORMATIONALLY CONSTRAINED REX AGONISTS FOR THE RETINOID X RECEPTORS DEMONSTRATE I EFFICACY FOR CANCER THERAPY AND PREVENTION. BIOORG.MED.CHEM. V. 22 178 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
29V A:500;
Valid;
none;
Kd = 13 nM
310.43 C21 H26 O2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M8E 2.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN RETINOID X RECEPTOR ALPHA-LIGAND DOMAIN COMPLEX WITH (S) 4-METHYL 9CUAB30 COACTIVATOR PEPTID HOMO SAPIENS ANTIPARALLEL SANDWICH LIGAND BINDING COACTIVATOR BINDING DIMERIZATION ACTIVATION FUNCTION TRANSCRIPTION NUCLEAR RLIGAND BINDING DOMIAN LIGAND BINDING POCKET COACTIVATOR BSITE CANCER 4-METHYL 9CUAB30 ((2E 4E 6Z 8E)-8-[(4-prime S)ME4-prime -DIHYDRO-1-prime (2-prime H)-NAPHTHALEN-1-prime -YLIDENE]-3 7-DIMETHYL-2 OCTATRIENOIC ACID)
Ref.: METHYL-SUBSTITUTED CONFORMATIONALLY CONSTRAINED REX AGONISTS FOR THE RETINOID X RECEPTORS DEMONSTRATE I EFFICACY FOR CANCER THERAPY AND PREVENTION. BIOORG.MED.CHEM. V. 22 178 2014
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 309 families.
1 4M8E Kd = 13 nM 29V C21 H26 O2 C[C@H]1CC/....
2 3OZJ - BGV C17 H20 O5 C[C@@H]1C[....
3 5MK4 - I5W C22 H18 O3 Cc1ccc(cc1....
4 5EC9 - 5LO C26 H30 O3 CC1(CCC(c2....
5 3OAP Kd = 14 nM 9CR C20 H28 O2 CC1=C(C(CC....
6 4M8H Kd = 25 nM R4M C21 H26 O2 C[C@@H]1CC....
7 5MKU - J57 C18 H18 O3 CC(C)c1ccc....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 2P1T - 3TN C24 H28 O4 CC1(CCC(c2....
2 4OC7 - 2QO C18 H16 O3 C=CCc1cccc....
3 5MJ5 - 7O0 C22 H18 O3 c1ccc(cc1)....
4 4RMD Kd = 35 nM 3SW C24 H34 O2 CC(C)CCC1=....
5 4K4J - 1O8 C20 H22 O2 C/C(=CC(=O....
6 4PP5 Kd = 18 nM 2W0 C21 H24 O2 Cc1cccc2c1....
7 4PP3 Kd = 15 nM 2VZ C21 H24 O2 Cc1ccc2c(c....
8 4POH Kd = 10 nM 2VR C21 H24 O2 Cc1cccc2c1....
9 2P1U - 4TN C25 H30 O4 CCOc1cc2c(....
10 1MV9 - HXA C22 H32 O2 CCC=C/CC=C....
11 4RFW Kd = 9 nM 3RB C21 H24 O2 C/C(=CC(=O....
12 3FUG - 2E3 C24 H28 O3 Cc1cc2c(cc....
13 6STI - 754 C26 H36 O3 CCCOc1cc2c....
14 3E94 - TBY C12 H27 Sn CCCC[Sn](C....
15 4POJ Kd = 8 nM 2VP C21 H24 O2 Cc1ccc2c(c....
16 4K6I - 9RA C24 H28 O2 Cc1cc2c(cc....
17 2P1V - 5TN C26 H32 O4 CCCOc1cc2c....
18 4ZSH Kd = 90 nM 4XW C20 H36 O2 C[C@H]1CC=....
19 3KWY - T9T C18 H15 Sn c1ccc(cc1)....
20 4RME Kd = 9 nM 3T2 C24 H36 O2 CC(C)CCC1=....
21 1MZN - BM6 C24 H27 O4 CC1(CCC(c2....
22 1MVC - BM6 C24 H27 O4 CC1(CCC(c2....
23 5LYQ - 7BE C26 H30 O4 CC1(CCC(c2....
24 1XIU - 9CR C20 H28 O2 CC1=C(C(CC....
25 4M8E Kd = 13 nM 29V C21 H26 O2 C[C@H]1CC/....
26 3OZJ - BGV C17 H20 O5 C[C@@H]1C[....
27 5MK4 - I5W C22 H18 O3 Cc1ccc(cc1....
28 5EC9 - 5LO C26 H30 O3 CC1(CCC(c2....
29 3OAP Kd = 14 nM 9CR C20 H28 O2 CC1=C(C(CC....
30 4M8H Kd = 25 nM R4M C21 H26 O2 C[C@@H]1CC....
31 5MKU - J57 C18 H18 O3 CC(C)c1ccc....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 2P1T - 3TN C24 H28 O4 CC1(CCC(c2....
2 4OC7 - 2QO C18 H16 O3 C=CCc1cccc....
3 5MJ5 - 7O0 C22 H18 O3 c1ccc(cc1)....
4 4RMD Kd = 35 nM 3SW C24 H34 O2 CC(C)CCC1=....
5 4K4J - 1O8 C20 H22 O2 C/C(=CC(=O....
6 4PP5 Kd = 18 nM 2W0 C21 H24 O2 Cc1cccc2c1....
7 4PP3 Kd = 15 nM 2VZ C21 H24 O2 Cc1ccc2c(c....
8 4POH Kd = 10 nM 2VR C21 H24 O2 Cc1cccc2c1....
9 2P1U - 4TN C25 H30 O4 CCOc1cc2c(....
10 1MV9 - HXA C22 H32 O2 CCC=C/CC=C....
11 4RFW Kd = 9 nM 3RB C21 H24 O2 C/C(=CC(=O....
12 3FUG - 2E3 C24 H28 O3 Cc1cc2c(cc....
13 6STI - 754 C26 H36 O3 CCCOc1cc2c....
14 3E94 - TBY C12 H27 Sn CCCC[Sn](C....
15 4POJ Kd = 8 nM 2VP C21 H24 O2 Cc1ccc2c(c....
16 4K6I - 9RA C24 H28 O2 Cc1cc2c(cc....
17 2P1V - 5TN C26 H32 O4 CCCOc1cc2c....
18 4ZSH Kd = 90 nM 4XW C20 H36 O2 C[C@H]1CC=....
19 3KWY - T9T C18 H15 Sn c1ccc(cc1)....
20 4RME Kd = 9 nM 3T2 C24 H36 O2 CC(C)CCC1=....
21 1MZN - BM6 C24 H27 O4 CC1(CCC(c2....
22 1MVC - BM6 C24 H27 O4 CC1(CCC(c2....
23 5LYQ - 7BE C26 H30 O4 CC1(CCC(c2....
24 1XIU - 9CR C20 H28 O2 CC1=C(C(CC....
25 4M8E Kd = 13 nM 29V C21 H26 O2 C[C@H]1CC/....
26 3OZJ - BGV C17 H20 O5 C[C@@H]1C[....
27 5MK4 - I5W C22 H18 O3 Cc1ccc(cc1....
28 5EC9 - 5LO C26 H30 O3 CC1(CCC(c2....
29 3OAP Kd = 14 nM 9CR C20 H28 O2 CC1=C(C(CC....
30 4M8H Kd = 25 nM R4M C21 H26 O2 C[C@@H]1CC....
31 5MKU - J57 C18 H18 O3 CC(C)c1ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 29V; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 29V 1 1
2 R4M 0.621622 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M8E; Ligand: 29V; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4m8e.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1YYE 196 42.8571
2 1U3R 338 42.8571
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