Ligand profile

ZINC2099787

Virtual-screening candidate from ZINC.

Bound to: VK055_0532 — alpha/beta hydrolase fold family protein

Via homolog UniProt P23141 Formula C₁₂H₁₀BrNO₂
Tanimoto 1.00
Mol. weight 280.12 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2099787
UniProt (similar protein)
P23141
Tanimoto
1.000
Target protein
VK055_0532

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.12 Da
LogP (Crippen) 2.55
H-bond donors 0
H-bond acceptors 2
TPSA 37.38 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.17
Formula C₁₂H₁₀BrNO₂

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 37.4
  • −1 ≤ LogP ≤ 5 2.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.1
  • LogP ≤ 5 2.55
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 37.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(C)CN1C(=O)C(=O)c2cc(Br)ccc21
InChI 
InChI=1S/C12H10BrNO2/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)12(14)16/h3-5H,1,6H2,2H3
InChIKey 
RUGKDKWVOXRCGI-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL225169
Homolog
P23141

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_0532.

PDB 17

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 49

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

Compound Similarity (Tanimoto)