Receptor
PDB id Resolution Class Description Source Keywords
1MZN 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE AT 1.9 ANGSTROEMS RESOLUTION OF THE HOMODIMER OF HUMAN RXR ALPHA LIGAND BINDING DOMAIN BOUND T O THE SYNTHETIC AGONIST COMPOUND BMS 649 AND A CO ACTIVATOR PEPTIDE HOMO SAPIENS TRANSCRIPTION NUCLEAR RECEPTOR RETINOIC ACID RECEPTORS AGONIST
Ref.: MOLECULAR RECOGNITION OF AGONIST LIGANDS BY RXRS MOL.ENDOCRINOL. V. 16 987 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BM6 A:200;
C:1200;
E:2200;
G:3200;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
379.469 C24 H27 O4 CC1(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4POJ 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN RETINOID X RECEPTOR ALPHA-LIGAND DOMAIN COMPLEX WITH 7-METHYL UAB30 AND THE COACTIVATOR PEPT HOMO SAPIENS LIGAND BINDING DOMAIN NUCLEAR RECEPTOR CANCER LIPID TOXICREXINOID 7-METHYL UAB30 TRANSCRIPTION
Ref.: METHYL SUBSTITUTION OF A REXINOID AGONIST IMPROVES AND REVEALS SITE OF LIPID TOXICITY. J.MED.CHEM. V. 57 5370 2014
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 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....
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 (149)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 5EHJ - 5K5 C23 H26 O2 c1cc(ccc1C....
2 4ZN7 - DES C18 H20 O2 CC/C(=C(/C....
3 5KCT ic50 = 0.43 uM OB7 C26 H24 Cl N O5 S CCN(c1ccc(....
4 5TN6 - 7G1 C18 H24 O2 C[C@]12CC[....
5 5TLD - 6WV C24 H29 N O C[C@]12CC[....
6 5KRA - 6WS C14 H8 Cl4 c1cc(ccc1C....
7 5DIG - 5CE C17 H21 F3 O2 C[C@]12CC[....
8 2FAI Ki = 570 nM 459 C17 H24 O3 CC1CC[C@@]....
9 5TLL - 7EL C13 H10 Cl N O3 c1cc(ccc1c....
10 4ZNS - OFB C24 H19 F O6 S c1cc(cc(c1....
11 2B1Z ic50 = 79 nM 17M C19 H22 O2 C[C@]12CCc....
12 5DRM - 5ET C16 H10 Cl2 O2 S c1cc(c(cc1....
13 5DI7 - 5CQ C17 H24 O2 Cc1cc(ccc1....
14 5DU5 - 5G2 C16 H10 Cl2 O4 S c1cc(c(cc1....
15 5TM4 - 7E3 C29 H27 Cl O8 S c1cc(cc(c1....
16 5TMS - 7FG C27 H30 O3 CCOC(=O)C=....
17 7JHD - V9J C20 H13 F O3 S c1cc(ccc1c....
18 5DXR - 5HW C20 H22 O2 C[C@@H]1CC....
19 2P15 - EZT C27 H29 F3 O2 C[C@]12CC[....
20 4ZNU - 4Q9 C25 H22 O6 S Cc1ccccc1O....
21 5TMZ - 7FQ C26 H32 O3 C[C@]12CC[....
22 5KRL - 6WR C15 H17 Cl O2 c1cc(c(cc1....
23 1X7R ic50 = 360 nM GEN C15 H10 O5 c1cc(ccc1C....
24 5TN7 - 7G2 C13 H10 F N O3 c1cc(c(cc1....
25 5TMO - 7M1 C24 H18 O5 S c1ccc(cc1)....
26 2QR9 - HZ3 C22 H18 O7 COC(=O)C1=....
27 5KRH - 6WN C25 H26 O2 C[C@]12CC[....
28 5DZH - 5KG C21 H24 O3 c1cc(ccc1C....
29 5KCD ic50 = 0.74 uM OB2 C25 H23 N O5 S CN(c1ccccc....
30 5TMM - 7M4 C30 H27 Br O7 S c1cc(ccc1C....
31 5E0W - 5KE C25 H24 O3 c1cc(ccc1[....
32 5TLO - 7EE C26 H29 N O2 C[C@]12CC[....
33 5TLX - 7EH C13 H12 N4 Cn1c2c(cc(....
34 5KRO - 6WW C25 H31 N O C[C@]12CC[....
35 5E19 - 5K7 C22 H24 O4 COC(=O)CC1....
36 5KCE ic50 = 0.45 uM OB3 C25 H22 Cl N O5 S CN(c1ccccc....
37 5DL4 - 5C4 C27 H23 N O2 CC(=C(c1cc....
38 5DVS - 5G7 C20 H17 N O2 Cc1ccccc1N....
39 5DID - 5CK C16 H20 F2 O2 C[C@]12CC[....
40 5KRI - 6WM C25 H30 O2 C[C@]12CC[....
41 5KCW ic50 = 0.19 uM OB9 C26 H22 F3 N O5 S c1ccc(cc1)....
42 5TM8 - 7K6 C31 H31 Br O8 S c1cc(ccc1C....
43 4ZN9 - OBH C24 H22 O6 S c1cc(ccc1C....
44 5KRC - ZER C18 H22 O5 C[C@H]1CCC....
45 1ZKY Ki = 560 nM 689 C18 H24 O3 C[C@H]1C=C....
46 5DXP - 5HX C22 H24 O c1ccc(cc1)....
47 5DMF - 5DG C27 H22 F N O2 CC(=C(c1cc....
48 5TMU - 7FL C20 H22 O2 c1cc(ccc1C....
49 5AAV ic50 = 3.24 nM GW5 C25 H22 O2 CC/C(=C(c1....
50 2B1V Ki = 1.8 uM 458 C16 H20 O3 CC1=CC[C@]....
51 5DUG - 5FV C26 H24 O6 S2 Cc1cc(ccc1....
52 5E0X - 5KD C26 H26 O3 COc1ccc(cc....
53 5KCC - OB1 C24 H21 N O5 S c1ccc(cc1)....
54 4MG5 - 27E C10 Cl10 O C1(=O)C2([....
55 5KCU ic50 = 6.49 uM OB8 C30 H27 N O5 S CCN(c1ccc2....
56 5DLR - 5DJ C20 H16 O2 c1ccc(cc1)....
57 3ERD - DES C18 H20 O2 CC/C(=C(/C....
58 2YJA - EST C18 H24 O2 C[C@]12CC[....
59 5TLU - 7EE C26 H29 N O2 C[C@]12CC[....
60 5DMC - 5DH C21 H15 N O2 c1ccc(cc1)....
61 4ZNT - OBB C24 H19 Br O6 S c1cc(cc(c1....
62 5DXM - 5J0 C22 H24 O2 c1cc(cc(c1....
63 5DK9 - 5CC C28 H25 N O2 CCC(=C(c1c....
64 5TLG - 7EG C19 H15 N O4 c1cc(ccc1c....
65 4MGC - 27M C13 H10 O5 c1cc(c(cc1....
66 5TLP - 7ET C31 H32 F N O6 S c1cc(cc(c1....
67 5U2D - OBH C24 H22 O6 S c1cc(ccc1C....
68 4MG6 - 27G C19 H20 O4 CCCCOC(=O)....
69 2JF9 - OHT C26 H29 N O2 CC/C(=C(c1....
70 5TLV - 7ES C16 H10 F2 O2 S c1cc(c(cc1....
71 5KRM - 6WU C16 H18 F2 O2 C[C@]12CC=....
72 5DUH - 5FT C26 H24 O6 S2 Cc1cc(ccc1....
73 4ZNV - 4Q7 C25 H22 O7 S COc1ccccc1....
74 2QGW - EES C13 H9 Cl N2 O2 c1cc(ccc1n....
75 5KR9 - CUE C15 H8 O5 c1cc2c(cc1....
76 5DTV - 5FS C18 H16 O4 S Cc1cc(ccc1....
77 5DY8 - 5K4 C21 H24 O2 CC[C@H]1CC....
78 5KRK - 6WQ C22 H17 Br O2 c1cc(ccc1C....
79 4PPS - ESE C16 H22 O2 C[C@]12CC[....
80 1L2I - ETC C22 H24 O2 CC[C@@H]1C....
81 5DWG - 5G4 C20 H17 N O3 Cc1ccccc1/....
82 5KD9 ic50 = 0.93 uM OBT C26 H21 Cl F3 N O5 S c1cc(ccc1C....
83 4ZNH - OBC C24 H19 F O6 S c1ccc(c(c1....
84 5DKB - 5C9 C29 H27 N O2 CCC(=C(c1c....
85 5KRF - 6WL C15 H11 F3 N2 O2 Cn1c2c(ccc....
86 2QGT - EED C20 H28 O3 C[C@]12C[C....
87 2QAB - EI1 C15 H14 N2 O2 CCc1c2cc(c....
88 5DYB - 5K2 C23 H20 O2 c1ccc2c(c1....
89 5E15 - 5KA C25 H31 F O3 c1cc(ccc1C....
90 5DKG - 5C7 C25 H26 O2 CC(=C(c1cc....
91 5DUE - 5FY C26 H24 O7 S2 Cc1cc(ccc1....
92 3OS8 - KN0 C21 H15 F3 N2 O2 c1ccc(cc1)....
93 5KCF ic50 = 0.72 uM OB4 C27 H27 N O6 S CCN(c1ccc(....
94 5DXK - 5J1 C22 H26 O2 c1cc(ccc1C....
95 5TLM - 7EM C22 H16 O3 S c1cc(ccc1c....
96 5E14 - 5KB C25 H24 O2 c1ccc(cc1)....
97 5DWJ - 5J2 C19 H14 F N O3 c1cc(ccc1/....
98 5DRJ - 5EU C17 H12 Cl2 O2 S Cc1cc(sc1c....
99 5TM9 - 7KL C27 H21 Cl O7 S c1cc(cc(c1....
100 5TMV - 7FO C24 H19 I O6 S c1cc(ccc1C....
101 5TM5 - 7EV C29 H27 Br O8 S c1cc(ccc1C....
102 5TMT - 7FJ C22 H18 O2 c1ccc2c(c1....
103 5DXQ - 5HZ C22 H24 O2 c1cc(ccc1C....
104 2QXM - PIQ C13 H12 N4 Cn1c2cc(cn....
105 5E1C - 5K8 C24 H26 O6 COC(=O)C([....
106 5TM3 - 7EN C16 H10 Cl2 O3 S c1cc(c(cc1....
107 5TM7 - 7JY C31 H31 Cl O8 S c1cc(cc(c1....
108 5TMR - 7FD C24 H26 O3 CCOC(=O)C=....
109 5DZ0 - 5K0 C20 H22 O2 CC1CCC(=C(....
110 5DP0 - 5ES C26 H20 F N O2 c1cc(cc(c1....
111 5TLT - 7ED C42 H50 O8 CC[C@H](c1....
112 4PXM - EST C18 H24 O2 C[C@]12CC[....
113 5TN4 - 7FZ C17 H18 O2 Cc1cc(cc(c....
114 5TMW - 7FP C26 H23 N O7 S CC(=O)Nc1c....
115 5DYD - 5K1 C20 H22 O2 S CS[C@H]1CC....
116 5TLF - 7EF C19 H17 F3 N2 O2 CC(=CCn1c(....
117 5DZ3 - 5JX C20 H21 F O2 c1cc(ccc1C....
118 5TN1 - 7FR C27 H33 N O CC(C)c1ccc....
119 5DWI - 5G3 C19 H14 Cl N O3 c1ccc(c(c1....
120 5TN5 - 7G0 C16 H22 O2 C[C@]12CC[....
121 2QSE - 1HP C13 H12 N4 O Cn1c2cc(cn....
122 5TML - 7E1 C30 H27 Cl O7 S c1cc(cc(c1....
123 5DZI - 5KF C21 H24 O3 c1cc(ccc1C....
124 5DWE - 5G5 C19 H14 Cl N O2 c1ccc(c(c1....
125 4DMA - 0L8 C17 H13 Br O3 c1cc(ccc1c....
126 5TLY - 7ER C16 H10 F2 O4 S c1cc(c(cc1....
127 4ZNW - OBM C24 H19 Br O6 S c1cc(ccc1C....
128 5TMQ - 7M7 C24 H17 Br O5 S c1cc(ccc1c....
129 5EI1 - 5OR C13 H9 I N2 O2 c1cc(ccc1c....
130 5DZ1 - 5JY C21 H24 O2 CCC1CCC(=C....
131 5DIE - 5CJ C16 H19 F3 O2 C[C@]12CC[....
132 6CBZ - EST C18 H24 O2 C[C@]12CC[....
133 1MZN - BM6 C24 H27 O4 CC1(CCC(c2....
134 1MVC - BM6 C24 H27 O4 CC1(CCC(c2....
135 5LYQ - 7BE C26 H30 O4 CC1(CCC(c2....
136 3OMQ - W23 C10 H10 F3 N O3 S c1cc2c(cc1....
137 3OMO - WV7 C11 H10 F3 N O2 c1cc2c(cc1....
138 3OLL - EST C18 H24 O2 C[C@]12CC[....
139 3OLS - EST C18 H24 O2 C[C@]12CC[....
140 6LIT - 2OH C15 H16 O2 CC(C)(c1cc....
141 1X78 ic50 = 14 nM 244 C16 H11 N O3 c1cc(ccc1c....
142 1U3S ic50 = 1.4 nM 797 C17 H11 N O3 c1cc(cc2c1....
143 1U3R ic50 = 5 nM 338 C17 H11 N O3 c1cc2c(ccc....
144 1X7B ic50 = 4.1 nM 041 C15 H10 F N O3 C=Cc1cc(cc....
145 4M8H Kd = 25 nM R4M C21 H26 O2 C[C@@H]1CC....
146 5MKU - J57 C18 H18 O3 CC(C)c1ccc....
147 4J26 - EST C18 H24 O2 C[C@]12CC[....
148 1YYE ic50 = 2.7 nM 196 C17 H10 F N O2 c1cc(cc2c1....
149 4J24 - EST C18 H24 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BM6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BM6 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BM6; Similar ligands found: 3
No: Ligand Similarity coefficient
1 5LO 0.9511
2 9RA 0.9161
3 2E3 0.8700
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4POJ; Ligand: 2VP; 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: 4poj.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
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