Ligand profile

ZINC2383349774

Virtual-screening candidate from ZINC.

Bound to: VK055_4987 — isomerase/lactonizing enzyme

Via homolog UniProt Q81IL5 Formula C₁₄H₂₆N₄O₅
Tanimoto 0.84
Mol. weight 330.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2383349774
UniProt (similar protein)
Q81IL5
Tanimoto
0.838
Target protein
VK055_4987

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.38 Da
LogP (Crippen) 0.24
H-bond donors 6
H-bond acceptors 4
TPSA 165.60 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.71
Formula C₁₄H₂₆N₄O₅

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 165.6
  • −1 ≤ LogP ≤ 5 0.24
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 330.4
  • LogP ≤ 5 0.24
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 165.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)NCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)O
InChI 
InChI=1S/C14H26N4O5/c15-14(16)17-9-5-6-10(13(22)23)18-11(19)7-3-1-2-4-8-12(20)21/h10H,1-9H2,(H,18,19)(H,20,21)(H,22,23)(H4,15,16,17)/t10-/m0/s1
InChIKey 
ITNUIUFXPZKAHH-JTQLQIEISA-N

Provenance

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

Method
LigQ nearest_k
Query
SUG
Homolog
Q81IL5

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_4987.

PDB 10

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)