Receptor
PDB id Resolution Class Description Source Keywords
4uda 2.03 Å EC: 2.3.1.48 MR IN COMPLEX WITH DEXAMETHASONE HOMO SAPIENS SIGNALING PROTEIN NUCLEAR HORMONE RECEPTOR LIGAND COMPLEXCOMPLEX
Ref.: LIGAND BINDING MECHANISM IN STEROID RECEPTORS: FROM CONSERVED PLASTICITY TO DIFFERENTIAL EVOLUTIONARY CONSTRAINTS. STRUCTURE V. 23 2280 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DEX A:1985;
 Valid;
 none;
 Ki = 6.3 nM
392.461 C22 H29 F O5 C[C@@...
GOL A:1984;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UDB 2.36 Å EC: 2.3.1.48 MR IN COMPLEX WITH DESISOBUTYRYLCICLESONIDE HOMO SAPIENS SIGNALING PROTEIN NUCLEAR HORMONE RECEPTOR LIGAND COMPLEXCOMPLEX
Ref.: LIGAND BINDING MECHANISM IN STEROID RECEPTORS: FROM CONSERVED PLASTICITY TO DIFFERENTIAL EVOLUTIONARY CONSTRAINTS. STRUCTURE V. 23 2280 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
2 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
2 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
3 5MWY Ki = 100 nM YNU C24 H30 O6 C[C@]12CCC....
4 5MWP Ki = 31.6 nM ECV C20 H18 F N3 O5 CNC(=O)C[C....
5 6GG8 Ki = 0.79 nM EY8 C18 H16 F N3 O6 S c1cc2c(cc1....
6 6GGG Ki = 0.63 nM EYN C24 H26 F N3 O5 CC(C)Cc1cc....
7 6GEV Ki = 1.9 nM EWN C21 H21 F N2 O4 CC(C)C[C@H....
50% Homology Family (68)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
32 4E2J - MOF C27 H30 Cl2 O6 C[C@@H]1C[....
33 4P6W Ki = 0.7 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
34 5UFS Ki = 3.2 nM 1TA C24 H31 F O6 C[C@]12C[C....
35 6W9M - TUV C22 H28 O4 C[C@@H]1C[....
36 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
37 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
38 5MWY Ki = 100 nM YNU C24 H30 O6 C[C@]12CCC....
39 5MWP Ki = 31.6 nM ECV C20 H18 F N3 O5 CNC(=O)C[C....
40 6GG8 Ki = 0.79 nM EY8 C18 H16 F N3 O6 S c1cc2c(cc1....
41 6GGG Ki = 0.63 nM EYN C24 H26 F N3 O5 CC(C)Cc1cc....
42 6GEV Ki = 1.9 nM EWN C21 H21 F N2 O4 CC(C)C[C@H....
43 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
44 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
45 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
46 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
47 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
48 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
49 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
50 2A3I - C0R C21 H30 O4 C[C@]12CCC....
51 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
52 5NFT - 8W8 C25 H21 F4 N3 O3 C[C@@H]([C....
53 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
54 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
55 6EL7 - B9T C20 H19 Br F2 N4 O2 C[C@@H]([C....
56 5NFP - 8W5 C25 H34 O6 CCC[C@@H]1....
57 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
58 6EL9 ic50 = 3.8 nM B9W C27 H28 F2 N4 O3 CC(C)[C@@H....
59 6EL6 ic50 = 6.3 nM B9Q C26 H25 F N4 O3 C[C@@H]([C....
60 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
61 6NWL Ki = 43 nM HCY C21 H30 O5 C[C@]12CCC....
62 6W9L - TUS C23 H29 N O5 CC1=N[C@@]....
63 6NWK Ki = 20 nM DEX C22 H29 F O5 C[C@@H]1C[....
64 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
65 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
66 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
67 4LSJ Ki = 0.268 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
68 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DEX; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 DEX 1 1
2 3T5 0.776471 0.793103
3 1TA 0.6 0.836364
4 TUV 0.43 0.895833
Similar Ligands (3D)
Ligand no: 1; Ligand: DEX; Similar ligands found: 23
No: Ligand Similarity coefficient
1 ZK5 0.9705
2 HCY 0.9695
3 TUA 0.9667
4 PDN 0.9623
5 C0R 0.9561
6 1CA 0.9391
7 TUS 0.9331
8 AS4 0.9324
9 STR 0.9283
10 PLO 0.9179
11 CI2 0.9086
12 3G6 0.9016
13 8W5 0.8878
14 30Q 0.8804
15 TES 0.8752
16 FIT 0.8746
17 ASD 0.8726
18 DHT 0.8724
19 ANB 0.8689
20 AND 0.8583
21 5SD 0.8553
22 AOX 0.8533
23 SNL 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UDB; Ligand: CV7; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 4udb.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5DXE EST 31.8008
2 5DXE EST 31.8008
3 5DXG EST 31.8008
4 5DXG EST 31.8008
5 2BJ4 OHT 32.9365
6 2BJ4 OHT 32.9365
7 6K3N CW6 34.8018
8 4J24 EST 39.5833
9 3OLL EST 39.5833
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