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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 SPHINGOSI PHOSPHATE RECEPTOR 1 ANTAGONIST HOMO SAPIENS SIGNALING PROTEIN PXR LIGAND PXR AGONIST CYP3A4 INDUCTIONRECEPTOR
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 SPHINGOSI PHOSPHATE RECEPTOR 1 ANTAGONIST HOMO SAPIENS SIGNALING PROTEIN PXR LIGAND PXR AGONIST CYP3A4 INDUCTIONRECEPTOR
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 46 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 29 families.
1 5A86 - D7E C18 H17 Cl F3 N3 O2 S CCn1c2cc(c....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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 6FOD ic50 = 0.00000001 M E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 0.00000001 M DZT C30 H46 O3 CCCCCC/C(=....
6 5OW9 - AYT C27 H44 O2 CC(C)CCC[C....
7 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
8 5OW7 - AYK C26 H41 N O3 CC(C)NC(=O....
9 5OWD - B0B C27 H42 O2 CC(=CCC[C@....
10 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
11 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
12 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
13 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
14 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
15 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
16 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
17 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
18 5A86 - D7E C18 H17 Cl F3 N3 O2 S CCn1c2cc(c....
19 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 with APoc: 75
This union binding pocket(no: 1) in the query (biounit: 5a86.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 4KBS PX2 1.39535
3 5NM7 GLY 1.50376
4 4DOL PLM 1.84332
5 4MNS 2AX 1.88679
6 2FDW D3G 1.91083
7 6BQC LOP 1.91083
8 4MZU TDR 1.92308
9 3O01 DXC 1.94805
10 5TG5 JW8 2.44898
11 1P1M MET 2.54777
12 4XRZ SI6 2.54777
13 3E7O 35F 2.86624
14 1DMH LIO 2.89389
15 2VHW NAI 2.91777
16 2XVF FAD 3.18471
17 2ISJ FMN 3.47826
18 3LN0 52B 3.50318
19 2E3N 6CM 3.52941
20 6MVU K4V 3.82166
21 1EWF PC1 3.82166
22 5C1M OLC 4
23 5LOF 70R 4.14013
24 5IXH OTP 4.34783
25 1JGS SAL 4.34783
26 4GBD MCF 4.4586
27 5BYK A3P 4.6332
28 5BYK OAQ 4.6332
29 1TIW TFB 4.77707
30 1TIW FAD 4.77707
31 1DTL BEP 4.96894
32 3CV9 VDX 5.09554
33 5L9V OGA 5.15873
34 4BXK 1IU 5.41401
35 5OSW DIU 5.41401
36 6CB2 OLC 5.46075
37 4TWP AXI 5.90406
38 2QZT PLM 6.30631
39 3HB5 NAP 6.36943
40 3HB5 E2B 6.36943
41 4O4Z N2O 7.14286
42 5DQ8 FLF 7.5
43 1O7Q GAL NAG 7.61246
44 1O7Q UDP 7.61246
45 4CDN FAD 7.96178
46 4F7E 0SH 8.16327
47 3L9R L9R 8.16327
48 2IZ1 RES 8.28025
49 3HUJ AGH 9.09091
50 5CSD ACD 9.43396
51 2WDQ CBE 10.1911
52 2OBD 2OB 10.5096
53 3RV5 DXC 11.236
54 5AAV GW5 11.9048
55 5IF4 6AK 19.4969
56 5Z84 PGV 21.0884
57 5ZCO PGV 21.0884
58 2DYR PGV 21.0884
59 2DYS PGV 21.0884
60 5Y02 MXN 22.4299
61 3GYT DL4 28.6885
62 4EOX 0S5 29.4118
63 1G2N EPH 30.6818
64 1ZDT PEF 34.4398
65 6AD9 KK4 34.8432
66 1YUC EPH 34.902
67 5LX9 OLB 35.2941
68 3B1M KRC 35.3357
69 5UNJ RJW 36.3265
70 5TWO 7MV 36.7647
71 2R40 EPH 36.8421
72 3GZ9 D32 37.9182
73 3KFC 61X 41.1067
74 3OKI OKI 44.6352
75 3SP6 IL2 47.0588
Pocket No.: 2; Query (leader) PDB : 5A86; Ligand: D7E; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 5a86.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3HF3 FMN 1.91083
2 3OV6 MK0 2.54777
3 1GQG DCD 2.86624
4 1Y0G 8PP 3.14136
5 1D6H COA 3.18471
6 5W19 9TD 3.18471
7 1ESM COA 3.18471
8 1QG6 NAD 3.44828
9 1QG6 TCL 3.44828
10 2NNQ T4B 4.58015
11 3DLG GWE 4.77707
12 5UWA 8ND 4.92611
13 2GJ5 VD3 4.93827
14 2YFB SIN 5.03876
15 1ZOY UQ1 5.15873
16 5N26 CPT 6.04396
17 2QCS ANP 6.05096
18 5LJB RTL 6.66667
19 5B4B LP5 7.66129
20 5C9J DAO 8.08081
21 3L9R L9Q 8.16327
22 4BNU 9KQ 8.55019
23 1MID LAP 8.79121
24 4WO4 JLS 9
25 3F3E LEU 10.2119
26 4UDB CV7 17.2794
27 2A06 SMA 18.5185
28 3CX5 SMA 20.4301
29 1EZV SMA 20.4301
30 5G5W R8C 21.4286
31 2A1L PCW 23.5294
32 1HG4 LPP 30.1075
33 1ZDU P3A 36.3265
34 5NTW 98N 41.2451
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