Receptor
PDB id Resolution Class Description Source Keywords
4OIV 1.7 Å EC: 2.3.1.48 STRUCTURAL BASIS FOR SMALL MOLECULE NDB AS A SELECTIVE ANTAG FXR HOMO SAPIENS BILE ACID SENSOR NUCLEAR NUCLEAR PROTEIN RECEPTOR
Ref.: STRUCTURAL BASIS FOR SMALL MOLECULE NDB (N-BENZYL-N-(3-(TERT-BUTYL)-4-HYDROXYPHENYL)-2,6-DI (DIMETHYLAMINO) BENZAMIDE) AS A SELECTIVE ANTAGONIS FARNESOID X RECEPTOR ALPHA (FXR ALPHA ) IN STABILIZ HOMODIMERIZATION OF THE RECEPTOR. J.BIOL.CHEM.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XX9 B:501;
A:501;
Valid;
Valid;
none;
none;
Kd = 8.29 uM
471.419 C26 H28 Cl2 N2 O2 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OIV 1.7 Å EC: 2.3.1.48 STRUCTURAL BASIS FOR SMALL MOLECULE NDB AS A SELECTIVE ANTAG FXR HOMO SAPIENS BILE ACID SENSOR NUCLEAR NUCLEAR PROTEIN RECEPTOR
Ref.: STRUCTURAL BASIS FOR SMALL MOLECULE NDB (N-BENZYL-N-(3-(TERT-BUTYL)-4-HYDROXYPHENYL)-2,6-DI (DIMETHYLAMINO) BENZAMIDE) AS A SELECTIVE ANTAGONIS FARNESOID X RECEPTOR ALPHA (FXR ALPHA ) IN STABILIZ HOMODIMERIZATION OF THE RECEPTOR. J.BIOL.CHEM.
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 3L1B - 635 C32 H38 F N3 O5 CC(C)OC(=O....
2 1OSH - FEX C32 H38 N2 O3 CN(C)c1ccc....
3 4OIV Kd = 8.29 uM XX9 C26 H28 Cl2 N2 O2 CC(C)(C)c1....
4 3FLI - 33Y C25 H24 F2 N2 O3 CC(C)OC(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3L1B - 635 C32 H38 F N3 O5 CC(C)OC(=O....
2 1OSH - FEX C32 H38 N2 O3 CN(C)c1ccc....
3 4OIV Kd = 8.29 uM XX9 C26 H28 Cl2 N2 O2 CC(C)(C)c1....
4 3FLI - 33Y C25 H24 F2 N2 O3 CC(C)OC(=O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3L1B - 635 C32 H38 F N3 O5 CC(C)OC(=O....
2 1OSH - FEX C32 H38 N2 O3 CN(C)c1ccc....
3 4OIV Kd = 8.29 uM XX9 C26 H28 Cl2 N2 O2 CC(C)(C)c1....
4 3FLI - 33Y C25 H24 F2 N2 O3 CC(C)OC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XX9; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 XX9 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OIV; Ligand: XX9; Similar sites found: 109
This union binding pocket(no: 1) in the query (biounit: 4oiv.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RET PYR 0.004344 0.44614 None
2 3RET SAL 0.004344 0.44614 None
3 3RV5 DXC 0.03169 0.41682 None
4 3G5K BB2 0.027 0.40665 None
5 2RKN LP3 0.03045 0.40403 None
6 1FK5 OLA 0.01352 0.40293 None
7 3VVY ET 0.00942 0.4044 1.03093
8 4UNR QZE 0.02994 0.40124 1.42857
9 3N7S 3N7 0.02818 0.43033 1.73913
10 4V3I ASP LEU THR ARG PRO 0.01942 0.431 1.76991
11 4LH7 NMN 0.02511 0.4267 1.76991
12 1G27 BB1 0.01648 0.4076 1.78571
13 4XPL ACO 0.01219 0.41694 1.84049
14 4Q9M 2ZW 0.01682 0.40424 2.21239
15 2H92 C5P 0.03237 0.40269 2.28311
16 3P9T TCL 0.04576 0.40155 2.28311
17 2Z6C FMN 0.01651 0.40755 2.32558
18 2WM4 VGJ 0.01441 0.41347 2.65487
19 4JMU 1ML 0.038 0.41334 2.67857
20 5V4R MGT 0.0164 0.4409 3.08642
21 1I1E DM2 0.007552 0.45182 3.09735
22 2JHP GUN 0.04332 0.42013 3.09735
23 1GEG GLC 0.01704 0.41745 3.09735
24 3G58 988 0.02283 0.41745 3.09735
25 1N71 COA 0.01664 0.40445 3.33333
26 4F5Z BEZ 0.03194 0.41751 3.34448
27 3V78 ET 0.02607 0.41082 3.36538
28 3B6C SDN 0.001907 0.48436 3.53982
29 3WMX THR 0.04983 0.41106 3.53982
30 2WH8 II2 0.03583 0.40716 3.53982
31 4URN NOV 0.04897 0.40889 3.55556
32 1LNX URI 0.0198 0.4314 3.7037
33 3IA4 MTX 0.009082 0.43025 3.7037
34 2CYB TYR 0.0406 0.41078 3.9823
35 2BYC FMN 0.006458 0.4376 4.37956
36 3W5J GDP 0.01202 0.44132 4.41176
37 5N18 8HZ 0.04103 0.41178 4.58716
38 3BKR PLM 0.005203 0.44225 4.7619
39 4MRP GSH 0.01752 0.42773 4.86726
40 5K0S 0OU 0.01777 0.40912 4.86726
41 1H0A I3P 0.04885 0.40987 5.06329
42 4B1X LAB 0.03439 0.4118 5.30973
43 3T50 FMN 0.01719 0.40674 5.46875
44 5LX9 OLB 0.001506 0.46893 5.75221
45 3R9V DXC 0.03329 0.41807 5.75221
46 5JWC 4W0 0.02473 0.41562 5.75221
47 4UBS DIF 0.03591 0.41099 5.75221
48 5IKR ID8 0.03992 0.4013 5.75221
49 3IX9 MTX 0.01875 0.41814 5.78947
50 5CDH TLA 0.007787 0.42101 6.19469
51 5U9J GER 0.01136 0.44214 6.50888
52 5MOB A8S 0.04351 0.40271 6.63717
53 5K53 STE 0.008138 0.41869 7.07965
54 5HCN DAO 0.02436 0.42399 7.52212
55 5K04 COA 0.01552 0.40027 7.9646
56 5OCA 9QZ 0.001337 0.50374 7.98319
57 1TV5 N8E 0.003998 0.47487 9.29204
58 1TMX HGX 0.006234 0.4208 9.73451
59 4JZB P2H 0.04061 0.40092 9.73451
60 1CM0 COA 0.006002 0.43918 10.119
61 4LWU 20U 0.001712 0.46617 10.5882
62 3ZJQ NCA 0.04193 0.41109 11.2821
63 4OAS 2SW 0.002228 0.46051 11.4583
64 4Q6R 30J 0.02854 0.40226 12.8319
65 2YOO K2B 0.01696 0.40701 13.2743
66 1YRO UDP 0.03394 0.41175 14.6341
67 2EG5 XTS 0.02513 0.41163 15.0442
68 4JOB TLA 0.009884 0.43934 16.8142
69 1M2Z BOG 0.0001661 0.5413 23.4513
70 4E2J MOF 0.002678 0.4339 23.4513
71 5UFS 1TA 0.00318 0.43062 23.4513
72 4P6W MOF 0.006162 0.41798 23.4513
73 2QN6 GDP 0.04757 0.40417 23.6559
74 5E8J SAH 0.03028 0.40415 25
75 4RJD TFP 0.04168 0.40918 25.7576
76 3GYT DL4 0.002717 0.43041 31.8584
77 3RY9 1CA 0.007111 0.4281 32.3009
78 5G5W R8C 0.00695 0.40478 34.5133
79 4UDB CV7 0.004768 0.41697 35.8407
80 1YP0 PEF 0.01301 0.40366 35.8407
81 5IXK 6EW 0.0002009 0.49204 36.7257
82 4ZOM 4Q3 0.0002702 0.45688 36.8889
83 2NPA MMB 0.003762 0.43064 39.823
84 4MGA 27L 0.00503 0.46788 40.2655
85 5AAV GW5 0.0009547 0.42497 40.2655
86 2QE4 JJ3 0.001075 0.42049 40.2655
87 3GZ9 D32 0.001049 0.40973 40.2655
88 5NTW 98N 0.0001953 0.41583 40.708
89 4WPF 3SN 0.0023 0.4368 41.1504
90 5APJ 76E 0.0002276 0.40851 41.1504
91 1ZDU P3A 0.009351 0.40196 41.1504
92 1RDT L79 0.01135 0.41208 42.0354
93 1RDT 570 0.006545 0.41112 42.0354
94 3FUR Z12 0.001633 0.40934 42.0354
95 1FCZ 156 0.004983 0.41904 43.3628
96 1DKF BMS 0.00005125 0.50934 44.6903
97 3KMZ EQO 0.00002738 0.42633 44.6903
98 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.0308 0.41438 44.6903
99 1NQ7 ARL 0.01066 0.41332 44.6903
100 4S15 4D8 0.0002159 0.48618 46.0177
101 1DB1 VDX 0.0004392 0.40899 46.4602
102 4Q0A 4OA 0.0002509 0.49223 46.9027
103 5LGA 6VH 0.0002709 0.42058 46.9027
104 5E7V M7E 0.000153 0.41503 46.9027
105 3VRV YSD 0.0001447 0.44871 47.3451
106 3KFC 61X 0.00002897 0.44738 47.3451
107 2O4J VD4 0.0009037 0.44108 47.3451
108 3L0E G58 0.0000797 0.41659 47.7876
109 3FAL LO2 0.00004577 0.43671 48.6726
Pocket No.: 2; Query (leader) PDB : 4OIV; Ligand: XX9; 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: 4oiv.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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