Receptor
PDB id Resolution Class Description Source Keywords
5MKJ 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE RETINOID X RECEPTOR ALPHA IN COMPLE SYNTHETIC HONOKIOL DERIVATIVE 9 AND A FRAGMENT OF THE TIF2 A CTIVATOR. HOMO SAPIENS RXR TIF2 HONOKIOL TRANSCRIPTION
Ref.: LIGAND DEPENDENT SWITCH FROM RXR HOMO- TO RXR-NURR1 HETERODIMERIZATION. ACS CHEM NEUROSCI V. 8 2065 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4CU A:501;
Valid;
none;
submit data
338.397 C21 H22 O4 CCCOc...
LYS ILE LEU HIS ARG LEU LEU GLN ASP B:473;
Invalid;
none;
submit data
1121.4 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FBY 2.25 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE HUMAN RXR ALPHA LIGAND BINDING DOMA TO 9-CIS RETINOIC ACID HOMO SAPIENS NUCLEAR RECEPTOR PROTEIN-LIGAND COMPLEX RETINOID RECEPTORTRANSCRIPTION
Ref.: CRYSTAL STRUCTURE OF THE HUMAN RXRALPHA LIGAND-BIND DOMAIN BOUND TO ITS NATURAL LIGAND: 9-CIS RETINOIC EMBO J. V. 19 2592 2000
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 4N8R ic50 = 16.8 uM K08 C23 H24 N4 CC1=C(c2cc....
2 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
3 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
4 5MKJ - 4CU C21 H22 O4 CCCOc1ccc(....
5 1FBY Kd = 1.5 nM 9CR C20 H28 O2 CC1=C(C(CC....
6 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 4N8R ic50 = 16.8 uM K08 C23 H24 N4 CC1=C(c2cc....
2 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
3 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
4 5MKJ - 4CU C21 H22 O4 CCCOc1ccc(....
5 1FBY Kd = 1.5 nM 9CR C20 H28 O2 CC1=C(C(CC....
6 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
50% Homology Family (101)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 6WOK ic50 = 1.6 nM U6D C28 H33 F4 N3 O C[C@@H]1Cc....
3 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
4 6DF6 ic50 = 0.059 uM G8Y C29 H28 F N O5 c1cc(ccc1[....
5 5W9C - OHT C26 H29 N O2 CC/C(=C(c1....
6 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
7 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
8 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
9 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
10 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
11 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
12 6SBO - L5B C31 H30 Cl2 F N O3 c1cc(ccc1C....
13 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
14 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
15 6DFN ic50 = 0.055 uM G91 C29 H28 F N O5 c1cc(ccc1[....
16 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
17 5U2B - 6WV C24 H29 N O C[C@]12CC[....
18 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
19 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
20 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
21 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
22 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
23 6CHZ - F3D C31 H36 N4 O2 CC/C(=C(/c....
24 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
25 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
26 2QE4 Ki = 11 nM JJ3 C20 H22 O4 COCc1cc(cc....
27 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
28 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
29 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
30 5UFW - 86V C29 H31 N O4 C[C@H]1CCN....
31 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
32 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
33 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
34 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
35 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
36 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
37 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
38 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
39 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
40 6SQ0 ic50 = 0.00000001 M LRQ C27 H27 F3 N2 O2 CC(C)(CN1[....
41 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
42 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
43 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
44 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
45 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
46 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
47 5W9D - 9XY C25 H27 N O2 CC/C(=C(c1....
48 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
49 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
50 6PET - G9J C22 H17 I O3 CC1=C([C@@....
51 6SUO ic50 = 0.00000001 M LVH C26 H27 F3 N2 O2 C[C@@H]1Cc....
52 5UFX - 86Y C29 H31 N O4 C[C@@H]1CC....
53 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
54 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
55 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
56 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
57 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
58 2AYR Ki = 0.51 nM L4G C30 H31 N O5 S CS(=O)(=O)....
59 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
60 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
61 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
62 6IAR - H8W C23 H27 N3 O2 CC(C)CN1CC....
63 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
64 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
65 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
66 5MKJ - 4CU C21 H22 O4 CCCOc1ccc(....
67 1FBY Kd = 1.5 nM 9CR C20 H28 O2 CC1=C(C(CC....
68 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
69 1HG4 - LPP C35 H69 O8 P CCCCCCCCCC....
70 1G2N - EPH C39 H68 N O8 P CCCC=CCC=C....
71 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
72 2JJ3 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
73 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
74 5TOA - EST C18 H24 O2 C[C@]12CC[....
75 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
76 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
77 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
78 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
79 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
80 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
81 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
82 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
83 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
84 3FS1 - MYR C14 H28 O2 CCCCCCCCCC....
85 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
86 6I61 Kd = 569 nM H3W C16 H18 O2 CCC(C)(c1c....
87 6I66 Kd = 182.5 nM H4Q C10 H14 O CC[C@@H](C....
88 6I64 Kd = 48.7 nM H48 C14 H14 O2 CC(c1ccc(c....
89 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
90 1S9P - DES C18 H20 O2 CC/C(=C(/C....
91 6I67 Kd = 201.4 nM H42 C10 H12 O c1cc2c(cc1....
92 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
93 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
94 6I65 Kd = 390.4 nM H3Z C9 H12 O CC(C)c1ccc....
95 6I62 Kd = 157.3 nM 27N C14 H11 Cl3 O2 c1cc(ccc1C....
96 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
97 6I63 Kd = 98 nM 2OH C15 H16 O2 CC(C)(c1cc....
98 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
99 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
100 6K3N ic50 = 5.3 nM CW6 C15 H15 F O2 CC(C)(c1cc....
101 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4CU; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 4CU 1 1
2 5TN 0.529412 0.8
3 2QO 0.493827 0.757576
4 4TN 0.443182 0.794872
5 3TN 0.413793 0.675
Similar Ligands (3D)
Ligand no: 1; Ligand: 4CU; Similar ligands found: 1
No: Ligand Similarity coefficient
1 YE5 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FBY; Ligand: 9CR; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1fby.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4MG7 27H 41.841
Pocket No.: 2; Query (leader) PDB : 1FBY; 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: 1fby.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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