Ligand profile

PQ2

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_4401 — cysG

Via homolog PDB 6veb UniProt P25924 Formula C₄₂H₄₈N₄O₁₆
Mol. weight 864.86 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PQ2
PDB
6veb
UniProt (similar protein)
P25924
Target protein
VK055_4401

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 864.86 Da
LogP (Crippen) 3.78
H-bond donors 11
H-bond acceptors 10
TPSA 354.37 Ų
Rotatable bonds 20
Aromatic rings 2 / 5
Heavy atoms 62
Fraction sp³ C 0.45
Formula C₄₂H₄₈N₄O₁₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 354.4
  • −1 ≤ LogP ≤ 5 3.78
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 864.9
  • LogP ≤ 5 3.78
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 354.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC\1(C(/C/2=C/C3=N/C(=C\c4c(c(c([nH]4)Cc5c(c(c([nH]5)/C=C1\N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/C(C3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O
InChI 
InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,30-16-,31-15-
InChIKey 
CSWLXNNNLVVXKD-ASRNANMLSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00590' 'PF10414' 'PF13241' 'PF14824

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4401.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry