Receptor
PDB id Resolution Class Description Source Keywords
1XIU 2.5 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE AGONIST-BOUND LIGAND-BINDING DOMAIN BIOMPHALARIA GLABRATA RXR BIOMPHALARIA GLABRATA NUCLEAR RECEPTOR PROTEIN-LIGAND COMPLEX RETINOID RECEPTORTRANSCRIPTION-TRANSFERASE COMPLEX
Ref.: CRYSTAL STRUCTURE OF A NOVEL TETRAMERIC COMPLEX OF AGONIST-BOUND LIGAND-BINDING DOMAIN OF BIOMPHALARIA RETINOID X RECEPTOR. J.MOL.BIOL. V. 354 841 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9CR A:201;
B:202;
 Valid;
Valid;
 none;
none;
 submit data
300.435 C20 H28 O2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XIU 2.5 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE AGONIST-BOUND LIGAND-BINDING DOMAIN BIOMPHALARIA GLABRATA RXR BIOMPHALARIA GLABRATA NUCLEAR RECEPTOR PROTEIN-LIGAND COMPLEX RETINOID RECEPTORTRANSCRIPTION-TRANSFERASE COMPLEX
Ref.: CRYSTAL STRUCTURE OF A NOVEL TETRAMERIC COMPLEX OF AGONIST-BOUND LIGAND-BINDING DOMAIN OF BIOMPHALARIA RETINOID X RECEPTOR. J.MOL.BIOL. V. 354 841 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 1XIU - 9CR C20 H28 O2 CC1=C(C(CC....
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 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 7A77 - PLM C16 H32 O2 CCCCCCCCCC....
19 4ZSH Kd = 90 nM 4XW C20 H36 O2 C[C@H]1CC=....
20 3KWY - T9T C18 H15 Sn c1ccc(cc1)....
21 4RME Kd = 9 nM 3T2 C24 H36 O2 CC(C)CCC1=....
22 1MZN - BM6 C24 H27 O4 CC1(CCC(c2....
23 1MVC - BM6 C24 H27 O4 CC1(CCC(c2....
24 5LYQ - 7BE C26 H30 O4 CC1(CCC(c2....
25 7A78 - PLM C16 H32 O2 CCCCCCCCCC....
26 1XIU - 9CR C20 H28 O2 CC1=C(C(CC....
27 7A79 - PLM C16 H32 O2 CCCCCCCCCC....
28 4M8E Kd = 13 nM 29V C21 H26 O2 C[C@H]1CC/....
29 3OZJ - BGV C17 H20 O5 C[C@@H]1C[....
30 5MK4 - I5W C22 H18 O3 Cc1ccc(cc1....
31 5EC9 - 5LO C26 H30 O3 CC1(CCC(c2....
32 3OAP Kd = 14 nM 9CR C20 H28 O2 CC1=C(C(CC....
33 4M8H Kd = 25 nM R4M C21 H26 O2 C[C@@H]1CC....
34 5MKU - J57 C18 H18 O3 CC(C)c1ccc....
50% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 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 7A77 - PLM C16 H32 O2 CCCCCCCCCC....
19 4ZSH Kd = 90 nM 4XW C20 H36 O2 C[C@H]1CC=....
20 3KWY - T9T C18 H15 Sn c1ccc(cc1)....
21 4RME Kd = 9 nM 3T2 C24 H36 O2 CC(C)CCC1=....
22 7A78 - PLM C16 H32 O2 CCCCCCCCCC....
23 1XIU - 9CR C20 H28 O2 CC1=C(C(CC....
24 7A79 - PLM C16 H32 O2 CCCCCCCCCC....
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 1PZL - MYR C14 H28 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9CR; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 9CR 1 1
2 REA 1 1
3 BCR 0.724138 0.730769
4 RET 0.704918 0.84
5 AZE 0.7 0.76
6 RTL 0.671875 0.758621
7 ECH 0.589041 0.724138
8 45D 0.410959 0.677419
9 QVM 0.402597 0.724138
Similar Ligands (3D)
Ligand no: 1; Ligand: 9CR; Similar ligands found: 14
No: Ligand Similarity coefficient
1 4XW 0.9622
2 R12 0.9249
3 2W0 0.8990
4 RNE 0.8915
5 1O8 0.8879
6 2VR 0.8873
7 R4M 0.8856
8 OXR 0.8835
9 C95 0.8768
10 2VP 0.8733
11 156 0.8722
12 3DL 0.8713
13 29V 0.8672
14 2VZ 0.8609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XIU; Ligand: 9CR; 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: 1xiu.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1XIU; Ligand: 9CR; 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: 1xiu.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1XIU; Ligand: 9CR; 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: 1xiu.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1XIU; Ligand: 9CR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1xiu.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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