Ligand profile

ZINC953075800

Virtual-screening candidate from ZINC.

Bound to: VK055_1726 — excinuclease ABC subunit B

Via homolog UniProt P56981 Formula C₂₇H₂₆N₂O₆
Tanimoto 0.71
Mol. weight 474.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC953075800
UniProt (similar protein)
P56981
Tanimoto
0.712
Target protein
VK055_1726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 474.51 Da
LogP (Crippen) 3.91
H-bond donors 4
H-bond acceptors 7
TPSA 131.11 Ų
Rotatable bonds 7
Aromatic rings 3 / 5
Heavy atoms 35
Fraction sp³ C 0.26
Formula C₂₇H₂₆N₂O₆

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 131.1
  • −1 ≤ LogP ≤ 5 3.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 474.5
  • LogP ≤ 5 3.91
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 131.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChI 
InChI=1S/C27H26N2O6/c28-11-3-1-2-4-12-29-25(32)16-5-8-20-19(13-16)26(33)35-27(20)21-9-6-17(30)14-23(21)34-24-15-18(31)7-10-22(24)27/h5-10,13-15,30-31H,1-4,11-12,28H2,(H,29,32)
InChIKey 
NWVFJQUNGMOGJP-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)