Ligand profile

ZINC4344388

Virtual-screening candidate from ZINC.

Bound to: VK055_1726 — excinuclease ABC subunit B

Via homolog UniProt P37954 Formula C₂₁H₁₄O₅
Tanimoto 0.76
Mol. weight 346.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4344388
UniProt (similar protein)
P37954
Tanimoto
0.760
Target protein
VK055_1726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.34 Da
LogP (Crippen) 4.06
H-bond donors 1
H-bond acceptors 5
TPSA 76.74 Ų
Rotatable bonds 2
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.05
Formula C₂₁H₁₄O₅

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 76.7
  • −1 ≤ LogP ≤ 5 4.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.3
  • LogP ≤ 5 4.06
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 76.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChI 
InChI=1S/C21H14O5/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,1H3
InChIKey 
IWMKLWJDGZMNGT-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
FLU
Homolog
P37954

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_1726.

PDB 6

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)