Ligand profile

ZINC37022237

Virtual-screening candidate from ZINC.

Bound to: VK055_1822 — esterase ybfF

Via homolog UniProt Q8NFV4 Formula C₁₅H₁₉NO₃
Tanimoto 0.50
Mol. weight 261.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC37022237
UniProt (similar protein)
Q8NFV4
Tanimoto
0.500
Target protein
VK055_1822

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.32 Da
LogP (Crippen) 2.79
H-bond donors 1
H-bond acceptors 2
TPSA 57.61 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.47
Formula C₁₅H₁₉NO₃

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 57.6
  • −1 ≤ LogP ≤ 5 2.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.3
  • LogP ≤ 5 2.79
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 57.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H]1CCCCN1C(=O)c1ccccc1C(=O)O
InChI 
InChI=1S/C15H19NO3/c1-2-11-7-5-6-10-16(11)14(17)12-8-3-4-9-13(12)15(18)19/h3-4,8-9,11H,2,5-7,10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKey 
COJGEVWRGWYUFI-NSHDSACASA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1891894
Homolog
Q8NFV4

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_1822.

PDB 1

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

Ligand PDB entry

ChEMBL 4

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

Compound Potency (pchembl)

ZINC 35

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

Compound Similarity (Tanimoto)