Receptor
PDB id Resolution Class Description Source Keywords
5A86 2.25 Å EC: 2.3.1.48 STRUCTURE OF PREGNANE X RECEPTOR IN COMPLEX WITH A SPHINGOSINE 1-PHOSPHATE RECEPTOR 1 ANTAGONIST HOMO SAPIENS SIGNALING PROTEIN PXR LIGAND PXR AGONIST CYP3A4 INDUCTIONNUCLEAR RECEPTOR
Ref.: IDENTIFICATION AND OPTIMIZATION OF BENZIMIDAZOLE SULFONAMIDES AS ORALLY BIOAVAILABLE SPHINGOSINE 1-P RECEPTOR 1 ANTAGONISTS WITH IN VIVO ACTIVITY. J.MED.CHEM. V. 58 7057 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
D7E A:1433;
B:1432;
Valid;
Valid;
none;
none;
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431.86 C18 H17 Cl F3 N3 O2 S CCn1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A86 2.25 Å EC: 2.3.1.48 STRUCTURE OF PREGNANE X RECEPTOR IN COMPLEX WITH A SPHINGOSINE 1-PHOSPHATE RECEPTOR 1 ANTAGONIST HOMO SAPIENS SIGNALING PROTEIN PXR LIGAND PXR AGONIST CYP3A4 INDUCTIONNUCLEAR RECEPTOR
Ref.: IDENTIFICATION AND OPTIMIZATION OF BENZIMIDAZOLE SULFONAMIDES AS ORALLY BIOAVAILABLE SPHINGOSINE 1-P RECEPTOR 1 ANTAGONISTS WITH IN VIVO ACTIVITY. J.MED.CHEM. V. 58 7057 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 5A86 - D7E C18 H17 Cl F3 N3 O2 S CCn1c2cc(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 5A86 - D7E C18 H17 Cl F3 N3 O2 S CCn1c2cc(c....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4G1Z - 0VP C31 H40 O4 CCCc1cc(cc....
2 4RUJ - VDX C27 H44 O3 C[C@H](CCC....
3 5NKY - 91W C28 H44 O4 C[C@@H]([C....
4 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
5 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
6 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
7 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
8 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
9 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
10 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
11 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
12 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
13 5A86 - D7E C18 H17 Cl F3 N3 O2 S CCn1c2cc(c....
14 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: D7E; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 D7E 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A86; Ligand: D7E; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 5a86.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MNS 2AX 0.02908 0.42253 1.88679
2 5IXH OTP 0.01063 0.44007 4.34783
3 1TIW FAD 0.04681 0.40455 4.77707
4 1TIW TFB 0.04681 0.40455 4.77707
5 2GJ5 VD3 0.0231 0.41913 4.93827
6 5DQ8 FLF 0.01584 0.41293 7.5
7 3L9R L9R 0.04024 0.40623 8.16327
8 5CSD ACD 0.04713 0.40156 9.43396
9 2WDQ CBE 0.01202 0.40684 10.1911
10 5IF4 6AK 0.04912 0.40156 19.4969
11 3SVJ 4LI 0.01414 0.41224 29.4118
12 1ZDT PEF 0.02259 0.40929 34.4398
13 1YUC EPH 0.00793 0.43268 34.902
14 1YMT DR9 0.02335 0.40985 34.9594
15 3FUR Z12 0.01775 0.43262 36.7647
16 2R40 EPH 0.01926 0.41418 36.8421
17 3KFC 61X 0.002287 0.46737 41.1067
18 5NTW 98N 0.02029 0.4167 41.2451
19 3SP6 IL2 0.0009642 0.4041 47.0588
Pocket No.: 2; Query (leader) PDB : 5A86; Ligand: D7E; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5a86.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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