Receptor
PDB id Resolution Class Description Source Keywords
6PYB 1.8 Å NON-ENZYME: TRANSPORT SEX HORMONE-BINDING GLOBULIN MUTANT E176K IN COMPLEX WITH DV 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
P5G A:301;
 Valid;
 none;
 ic50 = 4200 nM
344.402 C20 H24 O5 COc1c...
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
1KDK 1.7 Å NON-ENZYME: TRANSPORT THE STRUCTURE OF THE N-TERMINAL LG DOMAIN OF SHBG IN CRYSTALS SOAKED WITH EDTA HOMO SAPIENS SHBG DHT TRANSPORT PROTEIN
Ref.: RESOLUTION OF A DISORDERED REGION AT THE ENTRANCE OF THE HUMAN SEX HORMONE-BINDING GLOBULIN STEROID-BINDING SITE. J.MOL.BIOL. V. 318 621 2002
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 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[....
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: P5G; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 P5G 1 1
2 MAX 0.586207 0.918919
3 PWK 0.425926 0.72973
Similar Ligands (3D)
Ligand no: 1; Ligand: P5G; 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 : 1KDK; Ligand: DHT; 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: 1kdk.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KDK; Ligand: DHT; 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: 1kdk.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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