Receptor
PDB id Resolution Class Description Source Keywords
1HG4 2.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ULTRASPIRACLE LIGAND BINDING DOMAIN FROM DROSOPHILA MELANOGA DROSOPHILA MELANOGASTER NUCLEAR HORMONE RECEPTOR TRANSCRIPTION FACTOR LIGAND BINDI
Ref.: THE STRUCTURE OF THE ULTRASPIRACLE LIGAND-BINDING D REVEALS A NUCLEAR RECEPTOR LOCKED IN AN INACTIVE CONFORMATION PROC.NATL.ACAD.SCI.USA V. 98 1549 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LPP A:1;
B:1;
C:1;
D:1;
E:1;
F:1;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
648.891 C35 H69 O8 P CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1HG4 2.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ULTRASPIRACLE LIGAND BINDING DOMAIN FROM DROSOPHILA MELANOGA DROSOPHILA MELANOGASTER NUCLEAR HORMONE RECEPTOR TRANSCRIPTION FACTOR LIGAND BINDI
Ref.: THE STRUCTURE OF THE ULTRASPIRACLE LIGAND-BINDING D REVEALS A NUCLEAR RECEPTOR LOCKED IN AN INACTIVE CONFORMATION PROC.NATL.ACAD.SCI.USA V. 98 1549 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 1HG4 - LPP C35 H69 O8 P CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1HG4 - LPP C35 H69 O8 P CCCCCCCCCC....
50% Homology Family (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
3 5W9C - OHT C26 H29 N O2 CC/C(=C(c1....
4 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
5 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
6 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
7 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
8 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
9 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
10 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
11 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
12 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
13 5U2B - 6WV C24 H29 N O C[C@]12CC[....
14 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
15 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
16 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
17 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
18 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
19 6CHZ - F3D C31 H36 N4 O2 CC/C(=C(/c....
20 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
21 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
22 2QE4 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
23 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
24 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
25 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
26 5UFW - 86V C29 H31 N O4 C[C@H]1CCN....
27 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
28 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
29 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
30 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
31 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
32 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
33 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
34 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
35 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
36 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
37 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
38 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
39 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
40 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
41 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
42 5W9D - 9XY C25 H27 N O2 CC/C(=C(c1....
43 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
44 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
45 5UFX - 86Y C29 H31 N O4 C[C@@H]1CC....
46 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
47 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
48 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
49 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
50 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
51 2AYR Ki = 0.52 nM L4G C30 H31 N O5 S CS(=O)(=O)....
52 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
53 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
54 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
55 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
56 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
57 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
58 5MKJ - 4CU C21 H22 O4 CCCOc1ccc(....
59 1FBY Kd = 1.5 nM REA C20 H28 O2 CC1=C(C(CC....
60 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
61 1HG4 - LPP C35 H69 O8 P CCCCCCCCCC....
62 1G2N - EPH C39 H68 N O8 P CCCC=CCC=C....
63 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
64 2JJ3 Kd = 0.281 uM JJ3 C20 H22 O4 COCc1cc(cc....
65 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
66 5TOA - EST C18 H24 O2 C[C@]12CC[....
67 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
68 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
69 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
70 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
71 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
72 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
73 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
74 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
75 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
76 3FS1 - MYR C14 H28 O2 CCCCCCCCCC....
77 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
78 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
79 1S9P - DES C18 H20 O2 CC/C(=C(/C....
80 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
81 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
82 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
83 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
84 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
85 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LPP; Similar ligands found: 103
No: Ligand ECFP6 Tc MDL keys Tc
1 7PH 1 1
2 F57 1 1
3 LPP 1 1
4 3PH 1 1
5 6PH 1 1
6 7P9 0.980392 1
7 PD7 0.921569 1
8 D21 0.847458 0.976744
9 M7U 0.847458 1
10 44E 0.846154 1
11 PX8 0.803571 0.930233
12 PX2 0.803571 0.930233
13 TGL 0.745098 0.690476
14 CD4 0.725806 0.953488
15 PTY 0.714286 0.788462
16 PEH 0.714286 0.788462
17 PEF 0.714286 0.788462
18 PEV 0.714286 0.788462
19 8PE 0.714286 0.788462
20 PEE 0.703125 0.773585
21 LHG 0.703125 0.911111
22 PGT 0.703125 0.911111
23 9PE 0.703125 0.788462
24 CDL 0.6875 0.863636
25 PLD 0.681818 0.727273
26 HGX 0.681818 0.727273
27 PC7 0.681818 0.727273
28 LIO 0.681818 0.727273
29 P5S 0.681818 0.803922
30 HGP 0.681818 0.727273
31 6PL 0.681818 0.727273
32 PII 0.661765 0.836735
33 PIF 0.642857 0.857143
34 CN3 0.642857 0.953488
35 3PE 0.641791 0.711538
36 DDR 0.631579 0.697674
37 DGA 0.631579 0.697674
38 FAW 0.631579 0.697674
39 L2C 0.631579 0.697674
40 PIZ 0.630137 0.875
41 XP5 0.626866 0.727273
42 L9Q 0.625 0.773585
43 6OU 0.625 0.773585
44 LOP 0.625 0.773585
45 PCF 0.623188 0.685185
46 PC1 0.623188 0.685185
47 MC3 0.623188 0.685185
48 PIO 0.616438 0.857143
49 PGW 0.616438 0.891304
50 52N 0.616438 0.857143
51 IP9 0.616438 0.875
52 D3D 0.616438 0.891304
53 CN6 0.614286 0.953488
54 NKN 0.610169 0.953488
55 NKO 0.610169 0.953488
56 AGA 0.608696 0.869565
57 PGV 0.608108 0.891304
58 DR9 0.608108 0.891304
59 P6L 0.6 0.891304
60 PGK 0.6 0.854167
61 PCW 0.6 0.714286
62 OZ2 0.592105 0.891304
63 P50 0.592105 0.803922
64 44G 0.590909 0.911111
65 ZPE 0.586667 0.773585
66 B7N 0.584416 0.82
67 PCK 0.584416 0.689655
68 DGG 0.576923 0.854167
69 PSF 0.573529 0.803922
70 GP7 0.5625 0.773585
71 LBR 0.5625 0.644444
72 PIE 0.556962 0.764706
73 PEK 0.556962 0.773585
74 P3A 0.556962 0.851064
75 POV 0.551282 0.672727
76 L9R 0.551282 0.672727
77 PSC 0.548781 0.714286
78 NKP 0.529412 0.931818
79 G2A 0.527273 0.659091
80 2JT 0.527273 0.659091
81 T7X 0.517647 0.82
82 PDK 0.505618 0.683333
83 SQD 0.5 0.609375
84 1QW 0.491525 0.644444
85 GYM 0.491525 0.644444
86 DLP 0.482353 0.672727
87 EPH 0.466667 0.773585
88 LAP 0.465753 0.732143
89 LPC 0.465753 0.732143
90 LP3 0.465753 0.732143
91 PGM 0.457143 0.847826
92 87O 0.45614 0.813953
93 PC5 0.432432 0.603448
94 3PC 0.428571 0.666667
95 PVC 0.426471 0.625
96 OLC 0.426471 0.630435
97 OLB 0.426471 0.630435
98 CN5 0.421053 0.931818
99 42H 0.414634 0.719298
100 DB4 0.413333 0.795918
101 PBU 0.410256 0.795918
102 MVC 0.405797 0.630435
103 S12 0.402439 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1HG4; Ligand: LPP; 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: 1hg4.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1HG4; Ligand: LPP; 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: 1hg4.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1HG4; Ligand: LPP; 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: 1hg4.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1HG4; Ligand: LPP; 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: 1hg4.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1HG4; Ligand: LPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1hg4.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1HG4; Ligand: LPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1hg4.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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