Receptor
PDB id Resolution Class Description Source Keywords
4OAR 2.41 Å NON-ENZYME: SIGNAL_HORMONE PROGESTERONE RECEPTOR WITH BOUND ULIPRISTAL ACETATE AND A PE THE CO-REPRESSOR SMRT HOMO SAPIENS PROGESTERONE RECEPTOR STEROID RECEPTOR NUCLEAR RECEPTOR TRANSCRIPTION FACTOR WOMEN HEALTH CONTRACEPTION TRANSCRIPEPTIDE COMPLEX
Ref.: MOLECULAR DETERMINANTS OF THE RECOGNITION OF ULIPRI ACETATE BY OXO-STEROID RECEPTORS. J.STEROID BIOCHEM.MOL.BIOL. V.44PB 427 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2S0 A:1001;
Valid;
none;
ic50 = 0.038 nM
475.619 C30 H37 N O4 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OAR 2.41 Å NON-ENZYME: SIGNAL_HORMONE PROGESTERONE RECEPTOR WITH BOUND ULIPRISTAL ACETATE AND A PE THE CO-REPRESSOR SMRT HOMO SAPIENS PROGESTERONE RECEPTOR STEROID RECEPTOR NUCLEAR RECEPTOR TRANSCRIPTION FACTOR WOMEN HEALTH CONTRACEPTION TRANSCRIPEPTIDE COMPLEX
Ref.: MOLECULAR DETERMINANTS OF THE RECOGNITION OF ULIPRI ACETATE BY OXO-STEROID RECEPTORS. J.STEROID BIOCHEM.MOL.BIOL. V.44PB 427 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
2 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 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 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
33 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
50% Homology Family (61)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
36 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
37 5MWY Kd = 0.37 uM YNU C24 H30 O6 C[C@]12CCC....
38 5MWP Kd = 0.37 uM ECV C20 H18 F N3 O5 CNC(=O)C[C....
39 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
40 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
41 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
42 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
43 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
44 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
45 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
46 2A3I - C0R C21 H30 O4 C[C@]12CCC....
47 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
48 5NFT - 8W8 C25 H21 F4 N3 O3 C[C@@H]([C....
49 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
50 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
51 6EL7 - B9T C20 H19 Br F2 N4 O2 C[C@@H]([C....
52 5NFP - 8W5 C25 H34 O6 CCC[C@@H]1....
53 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
54 6EL9 ic50 = 3.8 nM B9W C27 H28 F2 N4 O3 CC(C)[C@@H....
55 6EL6 ic50 = 6.3 nM B9Q C26 H25 F N4 O3 C[C@@H]([C....
56 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
57 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
58 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
59 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
60 4LSJ ic50 = 4.38 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
61 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2S0; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2S0 1 1
2 486 0.606383 0.821429
3 AS0 0.495238 0.650794
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OAR; Ligand: 2S0; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4oar.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1YYE 196 38.3721
2 2I0G I0G 38.5214
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