Ligand profile

4UA

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

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog PDB 5alh UniProt P34913 Formula C₂₉H₃₅N₃O₄S
Mol. weight 521.68 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4UA
PDB
5alh
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 521.68 Da
LogP (Crippen) 4.53
H-bond donors 2
H-bond acceptors 4
TPSA 87.74 Ų
Rotatable bonds 8
Aromatic rings 3 / 4
Heavy atoms 37
Fraction sp³ C 0.34
Formula C₂₉H₃₅N₃O₄S

Drug-likeness

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

Permeability proxy High

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 87.7
  • −1 ≤ LogP ≤ 5 4.53
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 521.7
  • LogP ≤ 5 4.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 87.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(cc1)CNC(=O)N2CCC(CC2)(CNS(=O)(=O)c3cc(ccc3OC)C)c4ccccc4
InChI 
InChI=1S/C29H35N3O4S/c1-22-9-12-24(13-10-22)20-30-28(33)32-17-15-29(16-18-32,25-7-5-4-6-8-25)21-31-37(34,35)27-19-23(2)11-14-26(27)36-3/h4-14,19,31H,15-18,20-21H2,1-3H3,(H,30,33)
InChIKey 
ASTQWJGBKMEGSZ-UHFFFAOYSA-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
PF00561

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_0681.

PDB 98

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

Ligand PDB entry

ChEMBL 100

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)