Receptor
PDB id Resolution Class Description Source Keywords
6PYA 1.71 Å NON-ENZYME: TRANSPORT SEX HORMONE-BINDING GLOBULIN MUTANT E176K IN COMPLEX WITH IP HOMO SAPIENS SEX STEROID TRANSPORT BINDING GLOBULIN HORMONE
Ref.: MOLECULAR INTERACTIONS BETWEEN SEX HORMONE-BINDING AND NONSTEROIDAL LIGANDS THAT ENHANCE ANDROGEN ACTI J.BIOL.CHEM. V. 295 1202 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P57 A:301;
 Valid;
 none;
 ic50 = 150 nM
273.332 C18 H15 N3 c1ccc...
CA A:302;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PYA 1.71 Å NON-ENZYME: TRANSPORT SEX HORMONE-BINDING GLOBULIN MUTANT E176K IN COMPLEX WITH IP HOMO SAPIENS SEX STEROID TRANSPORT BINDING GLOBULIN HORMONE
Ref.: MOLECULAR INTERACTIONS BETWEEN SEX HORMONE-BINDING AND NONSTEROIDAL LIGANDS THAT ENHANCE ANDROGEN ACTI J.BIOL.CHEM. V. 295 1202 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 6PYF - EST C18 H24 O2 C[C@]12CC[....
2 6PYA ic50 = 150 nM P57 C18 H15 N3 c1ccc(cc1)....
3 1F5F - DHT C19 H30 O2 C[C@]12CCC....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 1D2S - DHT C19 H30 O2 C[C@]12CCC....
2 1KDM - DHT C19 H30 O2 C[C@]12CCC....
3 1KDK Kd = 0.9 nM DHT C19 H30 O2 C[C@]12CCC....
4 1LHV - NOG C21 H28 O2 CC[C@]12CC....
5 1LHN - AON C19 H32 O2 C[C@]12CC[....
6 1LHU - EST C18 H24 O2 C[C@]12CC[....
7 6PYB ic50 = 4200 nM P5G C20 H24 O5 COc1cc(ccc....
8 1LHW Kd = 6.9 nM ESM C19 H26 O3 C[C@]12CC[....
9 1LHO - AOM C19 H32 O2 C[C@]12CC[....
10 6PYF - EST C18 H24 O2 C[C@]12CC[....
11 6PYA ic50 = 150 nM P57 C18 H15 N3 c1ccc(cc1)....
12 1F5F - DHT C19 H30 O2 C[C@]12CCC....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 1D2S - DHT C19 H30 O2 C[C@]12CCC....
2 1KDM - DHT C19 H30 O2 C[C@]12CCC....
3 1KDK Kd = 0.9 nM DHT C19 H30 O2 C[C@]12CCC....
4 1LHV - NOG C21 H28 O2 CC[C@]12CC....
5 1LHN - AON C19 H32 O2 C[C@]12CC[....
6 1LHU - EST C18 H24 O2 C[C@]12CC[....
7 6PYB ic50 = 4200 nM P5G C20 H24 O5 COc1cc(ccc....
8 1LHW Kd = 6.9 nM ESM C19 H26 O3 C[C@]12CC[....
9 1LHO - AOM C19 H32 O2 C[C@]12CC[....
10 6PYF - EST C18 H24 O2 C[C@]12CC[....
11 6PYA ic50 = 150 nM P57 C18 H15 N3 c1ccc(cc1)....
12 1F5F - DHT C19 H30 O2 C[C@]12CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: P57; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P57 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: P57; Similar ligands found: 39
No: Ligand Similarity coefficient
1 18F 0.9601
2 ZO9 0.9414
3 SC3 0.9164
4 1M1 0.9119
5 P59 0.9029
6 ALH 0.8994
7 57Q 0.8991
8 5DJ 0.8970
9 IRG 0.8961
10 1JR 0.8957
11 5E0 0.8942
12 5G5 0.8903
13 8HZ 0.8876
14 96X 0.8866
15 580 0.8836
16 G9J 0.8834
17 3E2 0.8830
18 MKY 0.8828
19 N8Q 0.8825
20 FW7 0.8823
21 07U 0.8819
22 53Q 0.8784
23 5G4 0.8774
24 7FL 0.8760
25 TZG 0.8752
26 GOH 0.8752
27 0JO 0.8744
28 M2N 0.8737
29 6WQ 0.8733
30 5G3 0.8704
31 FIS 0.8692
32 5G7 0.8685
33 FW4 0.8677
34 UIH 0.8677
35 5HW 0.8657
36 2PM 0.8655
37 5J2 0.8628
38 PK3 0.8559
39 M4V 0.8549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PYA; Ligand: P57; 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: 6pya.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6PYA; Ligand: P57; 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: 6pya.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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