Ligand profile

4QS

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

Bound to: VK055_2094 — htpG

Via homolog PDB 4as9 UniProt P02829 Formula C₃₀H₄₂N₂O₉
Mol. weight 574.67 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
4QS
PDB
4as9
UniProt (similar protein)
P02829
Target protein
VK055_2094

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 574.67 Da
LogP (Crippen) 2.80
H-bond donors 3
H-bond acceptors 9
TPSA 163.48 Ų
Rotatable bonds 4
Aromatic rings 0 / 2
Heavy atoms 41
Fraction sp³ C 0.53
Formula C₃₀H₄₂N₂O₉

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 163.5
  • −1 ≤ LogP ≤ 5 2.80
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 574.7
  • LogP ≤ 5 2.80
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 163.5
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1C[C@@H]([C@@H]([C@@H](C=C([C@H]([C@H](/C=C/C=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)C)C)OC)OC(=O)N)C)C)O)OC
InChI 
InChI=1S/C30H42N2O9/c1-15-12-20-26(35)23(19(5)25(34)28(20)40-8)32-29(36)16(2)10-9-11-21(38-6)27(41-30(31)37)18(4)14-17(3)24(33)22(13-15)39-7/h9-11,14-15,17,21-22,24,27,33H,12-13H2,1-8H3,(H2,31,37)(H,32,36)/b11-9+,16-10?,18-14?/t15-,17-,21+,22+,24-,27-/m1/s1
InChIKey 
CWRDTPRXLNGSCO-FZWJQMSRSA-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
PF02518

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_2094.

PDB 27

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

Ligand PDB entry

ChEMBL 6

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)