Ligand profile

ZINC230495868

Virtual-screening candidate from ZINC.

Bound to: VK055_1726 — excinuclease ABC subunit B

Via homolog UniProt P56981 Formula C₂₄H₁₅NO₆
Tanimoto 0.71
Mol. weight 413.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC230495868
UniProt (similar protein)
P56981
Tanimoto
0.707
Target protein
VK055_1726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 413.39 Da
LogP (Crippen) 3.03
H-bond donors 3
H-bond acceptors 6
TPSA 105.09 Ų
Rotatable bonds 2
Aromatic rings 3 / 5
Heavy atoms 31
Fraction sp³ C 0.08
Formula C₂₄H₁₅NO₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 105.1
  • −1 ≤ LogP ≤ 5 3.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 413.4
  • LogP ≤ 5 3.03
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 105.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChI 
InChI=1S/C24H15NO6/c1-2-9-25-22(28)13-3-6-16-19(10-13)24(31-23(16)29)17-7-4-14(26)11-20(17)30-21-12-15(27)5-8-18(21)24/h1,3-8,10-12,26-27H,9H2,(H,25,28)
InChIKey 
OCTDWUOGUCSHAK-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
FLQ
Homolog
P56981

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)