Receptor
PDB id Resolution Class Description Source Keywords
5LIA 1.92 Å EC: 3.1.4.39 CRYSTAL STRUCTURE OF MURINE AUTOTAXIN IN COMPLEX WITH A SMAL INHIBITOR MUS MUSCULUS LYSOPHOSPHOLIPASE D AUTOTAXIN ENPP2 HYDROLASE
Ref.: DISCOVERY OF POTENT INHIBITORS OF THE LYSOPHOSPHOLI AUTOTAXIN. BIOORG. MED. CHEM. LETT. V. 26 5403 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:912;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
EDO A:915;
A:916;
A:917;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
ZN A:910;
A:909;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
NA A:913;
Part of Protein;
none;
submit data
22.99 Na [Na+]
NAG NAG BMA MAN MAN MAN A:902;
Invalid;
none;
submit data n/a n/a n/a n/a
K A:914;
Part of Protein;
none;
submit data
39.098 K [K+]
6XN A:908;
Valid;
none;
ic50 = 0.001 uM
502.916 C25 H22 Cl F3 N4 O2 C[C@@...
NAG A:901;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SO4 A:911;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LIA 1.92 Å EC: 3.1.4.39 CRYSTAL STRUCTURE OF MURINE AUTOTAXIN IN COMPLEX WITH A SMAL INHIBITOR MUS MUSCULUS LYSOPHOSPHOLIPASE D AUTOTAXIN ENPP2 HYDROLASE
Ref.: DISCOVERY OF POTENT INHIBITORS OF THE LYSOPHOSPHOLI AUTOTAXIN. BIOORG. MED. CHEM. LETT. V. 26 5403 2016
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M0D - 7C8 C36 H54 Cl2 N2 O4 C[C@H](CCC....
2 4ZG6 ic50 = 0.011 uM 4NY C25 H16 Cl F N2 O2 c1cc(ccc1C....
3 5DLT - 5JK C27 H46 O2 C[C@H](CCC....
4 5IJQ - 5JK C27 H46 O2 C[C@H](CCC....
5 3WAX ic50 = 13 nM DWX C21 H20 B Cl2 N3 O3 S B(c1cccc(c....
6 5L0B ic50 = 520 nM 6ZM C18 H20 N4 O CC(=O)N1CC....
7 5M0M - 7CF C36 H52 Cl2 N2 O5 C[C@H](CCC....
8 5LIA ic50 = 0.001 uM 6XN C25 H22 Cl F3 N4 O2 C[C@@H](c1....
9 5DLW Ki = 9 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
10 5LQQ ic50 = 81 nM 72P C22 H16 Cl N O2 S Cc1c(c2ccc....
11 5IJS - 5JK C27 H46 O2 C[C@H](CCC....
12 4ZG7 ic50 = 0.002 uM 4O0 C28 H21 Cl F2 N2 O3 S Cc1c(c2ccc....
13 3WAW ic50 = 580 nM DWW C21 H20 B Cl2 N3 O3 S B(c1ccccc1....
14 3WAV ic50 = 180 nM DWV C15 H15 Cl2 N3 O S CN1CCN(CC1....
15 5M0S - 7CW C34 H50 Cl2 N2 O5 C[C@H](CCC....
16 5MHP ic50 = 131 nM 7NB C30 H33 F N8 O2 S CCc1c(n2cc....
17 5M0E - 7CR C22 H23 Cl2 N3 O5 c1cc2c(cc1....
18 5DLV ic50 = 30 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M0D - 7C8 C36 H54 Cl2 N2 O4 C[C@H](CCC....
2 4ZG6 ic50 = 0.011 uM 4NY C25 H16 Cl F N2 O2 c1cc(ccc1C....
3 5DLT - 5JK C27 H46 O2 C[C@H](CCC....
4 5IJQ - 5JK C27 H46 O2 C[C@H](CCC....
5 3WAX ic50 = 13 nM DWX C21 H20 B Cl2 N3 O3 S B(c1cccc(c....
6 5L0B ic50 = 520 nM 6ZM C18 H20 N4 O CC(=O)N1CC....
7 5M0M - 7CF C36 H52 Cl2 N2 O5 C[C@H](CCC....
8 5LIA ic50 = 0.001 uM 6XN C25 H22 Cl F3 N4 O2 C[C@@H](c1....
9 5DLW Ki = 9 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
10 5LQQ ic50 = 81 nM 72P C22 H16 Cl N O2 S Cc1c(c2ccc....
11 5IJS - 5JK C27 H46 O2 C[C@H](CCC....
12 4ZG7 ic50 = 0.002 uM 4O0 C28 H21 Cl F2 N2 O3 S Cc1c(c2ccc....
13 3WAW ic50 = 580 nM DWW C21 H20 B Cl2 N3 O3 S B(c1ccccc1....
14 3WAV ic50 = 180 nM DWV C15 H15 Cl2 N3 O S CN1CCN(CC1....
15 5M0S - 7CW C34 H50 Cl2 N2 O5 C[C@H](CCC....
16 5MHP ic50 = 131 nM 7NB C30 H33 F N8 O2 S CCc1c(n2cc....
17 5M0E - 7CR C22 H23 Cl2 N3 O5 c1cc2c(cc1....
18 5DLV ic50 = 30 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M0D - 7C8 C36 H54 Cl2 N2 O4 C[C@H](CCC....
2 4ZG6 ic50 = 0.011 uM 4NY C25 H16 Cl F N2 O2 c1cc(ccc1C....
3 5DLT - 5JK C27 H46 O2 C[C@H](CCC....
4 5IJQ - 5JK C27 H46 O2 C[C@H](CCC....
5 3WAX ic50 = 13 nM DWX C21 H20 B Cl2 N3 O3 S B(c1cccc(c....
6 5L0B ic50 = 520 nM 6ZM C18 H20 N4 O CC(=O)N1CC....
7 5M0M - 7CF C36 H52 Cl2 N2 O5 C[C@H](CCC....
8 5LIA ic50 = 0.001 uM 6XN C25 H22 Cl F3 N4 O2 C[C@@H](c1....
9 5DLW Ki = 9 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
10 5LQQ ic50 = 81 nM 72P C22 H16 Cl N O2 S Cc1c(c2ccc....
11 5IJS - 5JK C27 H46 O2 C[C@H](CCC....
12 4ZG7 ic50 = 0.002 uM 4O0 C28 H21 Cl F2 N2 O3 S Cc1c(c2ccc....
13 3WAW ic50 = 580 nM DWW C21 H20 B Cl2 N3 O3 S B(c1ccccc1....
14 3WAV ic50 = 180 nM DWV C15 H15 Cl2 N3 O S CN1CCN(CC1....
15 5M0S - 7CW C34 H50 Cl2 N2 O5 C[C@H](CCC....
16 5MHP ic50 = 131 nM 7NB C30 H33 F N8 O2 S CCc1c(n2cc....
17 5M0E - 7CR C22 H23 Cl2 N3 O5 c1cc2c(cc1....
18 5DLV ic50 = 30 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6XN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6XN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LIA; Ligand: 6XN; Similar sites found: 80
This union binding pocket(no: 1) in the query (biounit: 5lia.bio1) has 63 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FJJ MAN 0.01011 0.44364 1.31265
2 2ZTG A5A 0.02965 0.41594 1.4885
3 1TV5 N8E 0.009786 0.47035 1.58014
4 5MRH Q9Z 0.04402 0.423 1.58046
5 2R0D 4IP 0.03432 0.42915 1.72911
6 4LH7 NMN 0.02619 0.44018 1.85759
7 3IX9 MTX 0.01423 0.43211 2.10526
8 4GCZ ADP 0.03724 0.41088 2.33766
9 5ABH YWN 0.04286 0.40003 2.3416
10 4ITH RCM 0.02214 0.41387 2.38095
11 4UDB CV7 0.02566 0.40348 2.57353
12 5H2U 1N1 0.01272 0.43456 2.62172
13 4XCL AGS 0.02102 0.41768 2.7027
14 4BG4 ADP 0.01123 0.43731 2.80899
15 5SVV FMN 0.007656 0.43903 2.91971
16 5KR7 6X9 0.01564 0.44429 2.99728
17 4POJ 2VP 0.03393 0.40017 3.0303
18 4XPL ACO 0.0231 0.42145 3.06748
19 3P7N FMN 0.01501 0.42781 3.10078
20 4D4U FUC NDG GAL FUC 0.0005266 0.5401 3.1746
21 3VRY B43 0.007384 0.42286 3.52423
22 2XG5 EC2 0.007554 0.46587 3.66972
23 2XG5 EC5 0.007554 0.46587 3.66972
24 3JQ3 ADP 0.004136 0.4759 3.82514
25 5XVQ 8GC 0.04731 0.42293 3.87324
26 2CYB TYR 0.02875 0.4334 4.02477
27 2ZJ5 ADP 0.01091 0.46372 4.16667
28 3GAY P6T 0.04625 0.40086 4.33437
29 5C3R HMU 0.03247 0.41393 4.37318
30 5C3R AKG 0.03247 0.41393 4.37318
31 4E2J MOF 0.02384 0.40977 4.4
32 4FFG 0U8 0.006278 0.47556 4.47154
33 2NLR BGC BGC G2F SHG 0.04997 0.41002 4.70085
34 4KBA 1QM 0.004996 0.43029 4.83384
35 1O98 2PG 0.008466 0.44703 4.89237
36 3IGZ 2PG 0.005622 0.45616 4.99109
37 3IGZ 3PG 0.005622 0.45616 4.99109
38 1GT4 UNA 0.006098 0.45435 5.03145
39 1FWV SGA MAG FUC 0.03653 0.42426 5.22388
40 1P0Z FLC 0.04508 0.42619 5.34351
41 2AZ5 307 0.01229 0.43532 5.40541
42 2G30 ALA ALA PHE 0.00008773 0.53967 5.42636
43 4MGA 27L 0.02823 0.43737 5.4902
44 4MG7 27H 0.03246 0.41394 5.4902
45 2BJ4 OHT 0.01246 0.42875 5.55556
46 5LX9 OLB 0.04234 0.41387 5.6338
47 4DSU BZI 0.003265 0.49479 5.82011
48 3GC8 B45 0.03337 0.40529 5.94595
49 4O9S 2RY 0.01694 0.40931 6.04651
50 1SN0 T44 0.02472 0.4297 6.15385
51 2J3M ATP 0.01467 0.41969 6.46853
52 2J3M PRI 0.01341 0.41886 6.46853
53 3PP0 03Q 0.006695 0.42731 6.50888
54 3SXF BK5 0.009489 0.40486 7.64463
55 4U0W 16G 0.03336 0.41333 7.72358
56 4QAC KK3 0.03601 0.40128 7.8341
57 2V63 CAP 0.02024 0.41574 7.85714
58 2V68 CAP 0.02996 0.41015 7.85714
59 2W5T GP9 0.007194 0.46731 8.72641
60 1XPJ TLA 0.03644 0.44981 8.73016
61 4K55 H6P 0.003541 0.47789 9.67742
62 5EFW FMN 0.01176 0.43306 10
63 5TVF CGQ 0.01699 0.43848 10.5882
64 4ELG 52J 0.02629 0.403 11.4458
65 5E89 TD2 0.02684 0.42118 11.5108
66 4WT2 3UD 0.008359 0.41807 12.381
67 2BVE PH5 0.009504 0.45447 13.4454
68 5LWY OLB 0.03697 0.41701 13.4454
69 4OAS 2SW 0.01959 0.43161 13.5417
70 3GCM 5GP 0.01623 0.44595 14.6341
71 4IAW LIZ 0.03386 0.42578 14.8936
72 4NS0 PIO 0.003228 0.48872 15.7895
73 4LWU 20U 0.04397 0.41299 16.4706
74 4NTX AMR 0.00825 0.42979 21.0084
75 5DJU FMN 0.03378 0.40758 21.3115
76 1N9L FMN 0.008507 0.44002 24.7706
77 1I7M CG 0.01222 0.45441 25.3731
78 1M2Z BOG 0.04013 0.41826 28.5714
79 1M2Z DEX 0.04063 0.40364 28.5714
80 4LQY AMP 0.00000002866 0.75712 49.1272
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