Ligand profile

ZINC4096681

Virtual-screening candidate from ZINC.

Bound to: VK055_4063 — hypothetical protein

Via homolog UniProt Q9BPX1 Formula C₁₈H₂₂O₃
Tanimoto 0.75
Mol. weight 286.37 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4096681
UniProt (similar protein)
Q9BPX1
Tanimoto
0.750
Target protein
VK055_4063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.37 Da
LogP (Crippen) 3.52
H-bond donors 2
H-bond acceptors 3
TPSA 57.53 Ų
Rotatable bonds 0
Aromatic rings 1 / 4
Heavy atoms 21
Fraction sp³ C 0.61
Formula C₁₈H₂₂O₃

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 57.5
  • −1 ≤ LogP ≤ 5 3.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.4
  • LogP ≤ 5 3.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 57.5
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChI 
InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
InChIKey 
SWINWPBPEKHUOD-JPVZDGGYSA-N

Provenance

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

Method
LigQ nearest_k
Query
J3Z
Homolog
Q9BPX1

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_4063.

PDB 9

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

Ligand PDB entry

ChEMBL 49

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)