Ligand profile

ZINC101257688

Virtual-screening candidate from ZINC.

Bound to: VK055_1726 — excinuclease ABC subunit B

Via homolog UniProt P56981 Formula C₂₇H₂₃NO₈
Tanimoto 0.81
Mol. weight 489.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC101257688
UniProt (similar protein)
P56981
Tanimoto
0.807
Target protein
VK055_1726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 489.48 Da
LogP (Crippen) 4.04
H-bond donors 4
H-bond acceptors 7
TPSA 142.39 Ų
Rotatable bonds 7
Aromatic rings 3 / 5
Heavy atoms 36
Fraction sp³ C 0.22
Formula C₂₇H₂₃NO₈

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 142.4
  • −1 ≤ LogP ≤ 5 4.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 489.5
  • LogP ≤ 5 4.04
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 142.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChI 
InChI=1S/C27H23NO8/c29-16-6-9-19-22(13-16)35-23-14-17(30)7-10-20(23)27(19)21-12-15(5-8-18(21)26(34)36-27)25(33)28-11-3-1-2-4-24(31)32/h5-10,12-14,29-30H,1-4,11H2,(H,28,33)(H,31,32)
InChIKey 
FTWQNFDVCXCPGQ-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)