Ligand profile

ZINC4348970

Virtual-screening candidate from ZINC.

Bound to: VK055_4546 — 2OG-Fe(II) oxygenase superfamily protein

Via homolog UniProt Q96323 Formula C₁₆H₁₄O₄
Tanimoto 0.77
Mol. weight 270.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4348970
UniProt (similar protein)
Q96323
Tanimoto
0.775
Target protein
VK055_4546

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.28 Da
LogP (Crippen) 3.11
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.19
Formula C₁₆H₁₄O₄

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 66.8
  • −1 ≤ LogP ≤ 5 3.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.3
  • LogP ≤ 5 3.11
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O
InChI 
InChI=1S/C16H14O4/c1-9-6-12(18)16-13(19)8-14(20-15(16)7-9)10-2-4-11(17)5-3-10/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1
InChIKey 
RNAPFFYGJWALAQ-CQSZACIVSA-N

Provenance

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

Method
LigQ nearest_k
Query
NAR
Homolog
Q96323

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_4546.

PDB 32

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)