Ligand profile

ZINC85738396

Virtual-screening candidate from ZINC.

Bound to: VK055_4987 — isomerase/lactonizing enzyme

Via homolog UniProt Q81IL5 Formula C₂₀H₄₀N₄O₃
Tanimoto 0.71
Mol. weight 384.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC85738396
UniProt (similar protein)
Q81IL5
Tanimoto
0.707
Target protein
VK055_4987

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.57 Da
LogP (Crippen) 3.52
H-bond donors 5
H-bond acceptors 3
TPSA 128.30 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.85
Formula C₂₀H₄₀N₄O₃

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 128.3
  • −1 ≤ LogP ≤ 5 3.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.6
  • LogP ≤ 5 3.52
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 128.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChI 
InChI=1S/C20H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27)14-13-16-23-20(21)22/h17H,2-16H2,1H3,(H,24,25)(H,26,27)(H4,21,22,23)/t17-/m0/s1
InChIKey 
ANKFOZDLPDQNEO-KRWDZBQOSA-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)