Receptor
PDB id Resolution Class Description Source Keywords
3P8X 1.7 Å NON-ENZYME: TRANSCRIPT_TRANSLATE SYNTHESIS, STRUCTURE, AND BIOLOGICAL ACTIVITY OF DES-SIDE CH ANALOGUES OF 1ALPHA,25-DIHYDROXYVITAMIN D3 WITH SUBSTITUENT HOMO SAPIENS HELICES SANDWICH TRANSCRIPTION REGULATION VITAMIN D TRANSREGULATOR
Ref.: SYNTHESIS, STRUCTURE, AND BIOLOGICAL ACTIVITY OF DE CHAIN ANALOGUES OF 1 ,25-DIHYDROXYVITAMIN D3 WITH SUBSTITUENTS AT C-18 CHEMMEDCHEM V. 6 788 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:2;
A:428;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
ZYD A:1;
 Valid;
 none;
 submit data
416.636 C27 H44 O3 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DB1 1.8 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE NUCLEAR RECEPTOR FOR VITAMIN D COMP VITAMIN D HOMO SAPIENS COMPLEX GENE REGULATION
Ref.: THE CRYSTAL STRUCTURE OF THE NUCLEAR RECEPTOR FOR V BOUND TO ITS NATURAL LIGAND. MOL.CELL V. 5 173 2000
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 3A3Z - 2MV C29 H46 O4 C[C@H]1[C@....
2 1IE8 - KH1 C29 H48 O4 CCC(CC)(CC....
3 2HAS - C3O C30 H50 O4 CCCO[C@H]1....
4 1S0Z - EB1 C30 H46 O3 CCC(CC)(C=....
5 3AZ1 - DS2 C27 H38 O5 CCC(CC)(c1....
6 1IE9 - VDX C27 H44 O3 C[C@H](CCC....
7 2HAM - C33 C30 H50 O3 CCC[C@H]1[....
8 2HB8 - MVD C28 H46 O3 C[C@H]1[C@....
9 3CS4 - COV C28 H44 O4 C[C@]12CCC....
10 1S19 - MC9 C27 H40 O3 C[C@H](C=C....
11 3M7R - VDX C27 H44 O3 C[C@H](CCC....
12 3A40 - 23R C29 H46 O4 C[C@H]1[C@....
13 3AUR - CA9 C27 H42 O3 C[C@H]1[C@....
14 3KPZ - ZNE C28 H41 N O3 S C[C@H](CCC....
15 1TXI - TX5 C26 H40 O3 C[C@H](CC#....
16 1DB1 Kd = 0.55 nM VDX C27 H44 O3 C[C@H](CCC....
17 4G2I - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
18 3CS6 - 0CO C28 H44 O4 C[C@]12CCC....
19 3AZ2 - DS3 C30 H44 O5 CCC(CC)(c1....
20 3AZ3 - DS6 C31 H46 O5 CCC(CC)(c1....
21 5YT2 - 90O C29 H48 O4 C[C@H](CCC....
22 5GIE Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
23 2HB7 - O1C C30 H50 O4 C[C@H](CCC....
24 3VHW - VHW C34 H50 O7 CCC1(CC/C(....
25 2HAR - OCC C30 H50 O5 C[C@H](CCC....
26 5GID Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
27 3TKC - FMV C28 H40 O4 C[C@H](c1c....
28 4ITE - TEY C30 H48 N4 O3 C[C@H](CCC....
29 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
30 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
31 5YSY - 90L C29 H48 O4 C[C@H](CCC....
70% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 4Q0A Kd = 0.33 uM 4OA C24 H40 O3 C[C@H](CCC....
2 3A3Z - 2MV C29 H46 O4 C[C@H]1[C@....
3 1IE8 - KH1 C29 H48 O4 CCC(CC)(CC....
4 2HAS - C3O C30 H50 O4 CCCO[C@H]1....
5 1S0Z - EB1 C30 H46 O3 CCC(CC)(C=....
6 3AZ1 - DS2 C27 H38 O5 CCC(CC)(c1....
7 1IE9 - VDX C27 H44 O3 C[C@H](CCC....
8 2HAM - C33 C30 H50 O3 CCC[C@H]1[....
9 2HB8 - MVD C28 H46 O3 C[C@H]1[C@....
10 3CS4 - COV C28 H44 O4 C[C@]12CCC....
11 1S19 - MC9 C27 H40 O3 C[C@H](C=C....
12 3M7R - VDX C27 H44 O3 C[C@H](CCC....
13 3A40 - 23R C29 H46 O4 C[C@H]1[C@....
14 3AUR - CA9 C27 H42 O3 C[C@H]1[C@....
15 3KPZ - ZNE C28 H41 N O3 S C[C@H](CCC....
16 1TXI - TX5 C26 H40 O3 C[C@H](CC#....
17 1DB1 Kd = 0.55 nM VDX C27 H44 O3 C[C@H](CCC....
18 4G2I - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
19 3CS6 - 0CO C28 H44 O4 C[C@]12CCC....
20 3AZ2 - DS3 C30 H44 O5 CCC(CC)(c1....
21 3AZ3 - DS6 C31 H46 O5 CCC(CC)(c1....
22 5YT2 - 90O C29 H48 O4 C[C@H](CCC....
23 5GIE Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
24 2HB7 - O1C C30 H50 O4 C[C@H](CCC....
25 3VHW - VHW C34 H50 O7 CCC1(CC/C(....
26 2HAR - OCC C30 H50 O5 C[C@H](CCC....
27 5GID Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
28 3TKC - FMV C28 H40 O4 C[C@H](c1c....
29 4ITE - TEY C30 H48 N4 O3 C[C@H](CCC....
30 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
31 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
32 5YSY - 90L C29 H48 O4 C[C@H](CCC....
50% Homology Family (165)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 6DGL - GEV C23 H18 N2 O4 S Cc1c(nc(o1....
2 2Q61 - SF1 C22 H16 Cl N O2 S c1ccc(cc1)....
3 3AN3 - M7S C37 H43 N O4 CCCOc1ccc(....
4 6T9C - MX8 C18 H28 N2 O4 CCCCCCOc1c....
5 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
6 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
7 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
8 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
9 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
10 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
11 6MD4 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
12 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
13 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
14 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
15 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
16 6MD1 - OLA C18 H34 O2 CCCCCCCCC=....
17 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
18 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
19 6QJ5 Kd = 30.1 nM H8R C20 H31 N O4 CCCCCCCCOc....
20 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
21 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
22 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
23 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
24 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
25 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
26 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
27 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
28 6ZLY Kd = 94 nM QMH C18 H27 N O4 CCCCCCOc1c....
29 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
30 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
31 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
32 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
33 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
34 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
35 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
36 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
37 6D3E - FT7 C27 H26 F2 N2 O CC[C@H](c1....
38 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
39 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
40 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
41 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
42 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
43 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
44 6MD2 - ACD C20 H32 O2 CCCCCC=C/C....
45 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
46 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
47 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
48 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
49 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
50 6DGR - GDY C16 H13 N O3 S2 c1cc(sc1)C....
51 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
52 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
53 6L89 Ki = 2.64 uM E7C C24 H24 O7 CC(=CCc1cc....
54 6MCZ - ACD C20 H32 O2 CCCCCC=C/C....
55 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
56 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
57 6MD0 - OLA C18 H34 O2 CCCCCCCCC=....
58 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
59 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
60 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
61 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
62 6E5A - HV4 C13 H9 N O2 S2 C#CCOc1ccc....
63 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
64 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
65 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
66 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
67 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
68 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
69 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
70 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
71 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
72 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
73 6FZG - EDK C30 H29 N3 O4 CN(CCOc1cc....
74 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
75 6DHA Kd = 708 nM GFV C19 H20 N2 O4 S C[C@@H](c1....
76 6DGQ - GBV C20 H26 N2 O4 S3 c1cc(ccc1C....
77 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
78 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
79 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
80 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
81 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
82 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
83 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
84 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
85 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
86 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
87 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
88 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
89 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
90 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
91 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
92 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
93 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
94 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
95 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
96 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
97 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
98 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
99 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
100 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
101 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
102 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
103 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
104 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
105 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
106 5XMX - 89L C26 H27 N O5 C/C(=CCOc1....
107 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
108 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
109 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
110 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
111 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
112 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
113 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
114 5ZXI - 9LU C27 H28 N2 O4 Cc1cnc(n1C....
115 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
116 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
117 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
118 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
119 3PEQ ic50 = 31.6 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
120 6O98 - L8A C26 H26 F7 N3 O5 S CC(=O)N1CC....
121 6NWS - L77 C22 H15 Cl F4 N2 O3 S c1cc(cc(c1....
122 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
123 5C4U ic50 = 1.9 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
124 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
125 6TLM ic50 = 425 nM MJE C20 H12 Cl2 N2 O3 S Cc1cc2c(s1....
126 6E3G ic50 = 44 nM HOJ C26 H27 N3 O5 CC(=O)N1CC....
127 6LX5 - C5F C13 H14 Cl2 O3 CC(C)(C(=O....
128 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
129 6LX8 - OLA C18 H34 O2 CCCCCCCCC=....
130 6KB4 - P7F C28 H30 N2 O6 CC[C@H](C(....
131 6LX6 - PLM C16 H32 O2 CCCCCCCCCC....
132 6KB0 - ITY C20 H24 O2 CCCCCC#CCC....
133 6LXC - EWR C25 H29 N O4 S CCO[C@@H](....
134 6LXA - EPA C20 H30 O2 CCC=C/CC=C....
135 6KB2 - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
136 6KAZ - P7F C28 H30 N2 O6 CC[C@H](C(....
137 6KBA - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
138 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
139 6KB5 - ITY C20 H24 O2 CCCCCC#CCC....
140 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
141 6KB1 - T4T C16 H32 O2 S CCCCCCCCCC....
142 6LX4 - F5A C17 H15 Cl O4 CC(C)(C(=O....
143 6KB8 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
144 6KAX - PLM C16 H32 O2 CCCCCCCCCC....
145 6LXB - EWR C25 H29 N O4 S CCO[C@@H](....
146 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
147 6KB7 - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
148 6KB3 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
149 6LX7 - STE C18 H36 O2 CCCCCCCCCC....
150 6KAY - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
151 6KB6 - T4T C16 H32 O2 S CCCCCCCCCC....
152 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
153 6LX9 - ACD C20 H32 O2 CCCCCC=C/C....
154 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
155 6KB9 - P7F C28 H30 N2 O6 CC[C@H](C(....
156 4X1F Kd = 10.8 nM 3WF C20 H24 O2 C[C@]12CC[....
157 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
158 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
159 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
160 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
161 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
162 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
163 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
164 5YSY - 90L C29 H48 O4 C[C@H](CCC....
165 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ZYD; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 ZYD 1 1
2 BIV 0.510204 1
3 VDX 0.50505 1
4 7ZU 0.431373 0.951219
5 COV 0.424528 0.851064
6 0CO 0.424528 0.851064
7 KH1 0.418182 0.888889
8 MC9 0.417476 0.904762
9 91W 0.415094 0.866667
10 JC1 0.411215 0.888889
11 EB1 0.409091 0.928571
12 FMV 0.40367 0.829787
Similar Ligands (3D)
Ligand no: 1; Ligand: ZYD; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DB1; Ligand: VDX; 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: 1db1.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
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