Receptor
PDB id Resolution Class Description Source Keywords
5KQG 1.5 Å NON-ENZYME: OTHER CO-CRYSTAL STRUCTURE OF LMW-PTP IN COMPLEX WITH 2-(BENZOTHIA YLAMINO)-2-OXO-1-PHENYLETHANESULFONIC ACID HOMO SAPIENS LMW-PTP INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR C
Ref.: INHIBITION OF LOW MOLECULAR WEIGHT PROTEIN TYROSINE PHOSPHATASE BY AN INDUCED-FIT MECHANISM. J.MED.CHEM. 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6VX A:200;
Valid;
none;
Ki = 3.2 uM
348.397 C15 H12 N2 O4 S2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KQG 1.5 Å NON-ENZYME: OTHER CO-CRYSTAL STRUCTURE OF LMW-PTP IN COMPLEX WITH 2-(BENZOTHIA YLAMINO)-2-OXO-1-PHENYLETHANESULFONIC ACID HOMO SAPIENS LMW-PTP INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR C
Ref.: INHIBITION OF LOW MOLECULAR WEIGHT PROTEIN TYROSINE PHOSPHATASE BY AN INDUCED-FIT MECHANISM. J.MED.CHEM. 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
4 5JNW ic50 = 0.46 uM 6LJ C24 H26 N4 c1ccc(c(c1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
4 1D1Q - 4NP C6 H6 N O6 P c1cc(ccc1[....
5 1D2A - ADE C5 H5 N5 c1[nH]c2c(....
6 5JNW ic50 = 0.46 uM 6LJ C24 H26 N4 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6VX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6VX 1 1
2 6VY 0.467742 0.793103
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KQG; Ligand: 6VX; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 5kqg.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1AOE NDP 0.03851 0.40642 None
2 1AOE GW3 0.03851 0.40642 None
3 5L95 AMP 0.009557 0.41465 1.68539
4 4M0R 644 0.04794 0.40392 2.11082
5 1PA9 CSN 0.00005623 0.48481 2.80899
6 2IMG MLT 0.000137 0.4311 3.31126
7 1U26 IHS 0.000803 0.45772 3.37079
8 1X87 NAD 0.02039 0.40337 3.93258
9 3V0H I3P 0.00008314 0.47758 4.49438
10 2CNE DFJ 0.0006132 0.49654 4.93421
11 3RGQ 5P5 0.0005133 0.47926 5.12821
12 2H04 4UN 0.0001897 0.49253 5.61798
13 4KYQ FLC 0.0002139 0.49003 5.61798
14 4GOX A3P 0.02186 0.40035 5.61798
15 4E5N NAD 0.01807 0.41529 6.17978
16 1OHE ACE ALA SEP PRO 0.0001707 0.46696 6.74157
17 2CJZ PTR 0.0002815 0.42205 7.86517
18 2IV2 MGD 0.02607 0.41249 8.42697
19 1N62 FAD 0.03813 0.40574 8.42697
20 3HRD FAD 0.01903 0.42436 8.98876
21 3O5X JZG 0.002003 0.42584 9.55056
22 2A9K GDP 0.007924 0.41482 10.1124
23 1HZP DAO 0.03344 0.41055 10.1124
24 2OZ5 7XY 0.003932 0.44191 12.3596
25 3MGB PAP 0.007499 0.41978 12.3596
26 3WCA FPS 0.01875 0.40945 12.3596
27 4WOH 4NP 0.000001925 0.45471 13.253
28 4RW3 DKA 0.0009104 0.48037 14.0449
29 1ZSQ PIB 0.0007551 0.47017 14.0449
30 4J51 N75 0.0004819 0.42739 14.0449
31 1T3Q FAD 0.04066 0.40334 14.6067
32 3O2Q PRO THR SEP PRO SER TYR 0.0008172 0.46436 16.8539
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