Receptor
PDB id Resolution Class Description Source Keywords
3DCT 2.5 Å EC: 2.3.1.48 FXR WITH SRC1 AND GW4064 HOMO SAPIENS FXR NUCLEAR RECEPTOR GW4064 ALPHA-HELICAL SANDWICH ACTIVALTERNATIVE SPLICING DNA-BINDING METAL-BINDING NUCLEUS REPRESSOR TRANSCRIPTION REGULATION ZINC ZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEINPOLYMORPHISM PROTO-ONCOGENE TRANSFERASE UBL CONJUGATIONTRANSCRIPTION-TRANSCRIPTION ACTIVATOR COMPLEX
Ref.: CONFORMATIONALLY CONSTRAINED FARNESOID X RECEPTOR ( AGONISTS: NAPHTHOIC ACID-BASED ANALOGS OF GW 4064. BIOORG.MED.CHEM.LETT. V. 18 4339 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
064 A:1;
Valid;
none;
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542.838 C28 H22 Cl3 N O4 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DCT 2.5 Å EC: 2.3.1.48 FXR WITH SRC1 AND GW4064 HOMO SAPIENS FXR NUCLEAR RECEPTOR GW4064 ALPHA-HELICAL SANDWICH ACTIVALTERNATIVE SPLICING DNA-BINDING METAL-BINDING NUCLEUS REPRESSOR TRANSCRIPTION REGULATION ZINC ZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEINPOLYMORPHISM PROTO-ONCOGENE TRANSFERASE UBL CONJUGATIONTRANSCRIPTION-TRANSCRIPTION ACTIVATOR COMPLEX
Ref.: CONFORMATIONALLY CONSTRAINED FARNESOID X RECEPTOR ( AGONISTS: NAPHTHOIC ACID-BASED ANALOGS OF GW 4064. BIOORG.MED.CHEM.LETT. V. 18 4339 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 3DCT - 064 C28 H22 Cl3 N O4 CC(C)c1c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 3DCT - 064 C28 H22 Cl3 N O4 CC(C)c1c(c....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 3OKI ic50 = 0.07 uM OKI C27 H32 Cl N3 O c1ccc2c(c1....
2 3OKH - OKH C28 H32 Cl N3 O3 c1cc(ccc1c....
3 3FXV - 643 C29 H25 Cl2 N3 O4 Cc1cc(ccc1....
4 3DCT - 064 C28 H22 Cl3 N O4 CC(C)c1c(c....
5 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
6 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
7 6HL1 - JN3 C24 H40 O4 C[C@H](CCC....
8 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
9 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 064; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 064 1 1
2 37G 0.482143 0.888889
3 89P 0.469027 0.90566
Similar Ligands (3D)
Ligand no: 1; Ligand: 064; 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 : 3DCT; Ligand: 064; 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: 3dct.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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