Ligand profile

ZINC39798595

Virtual-screening candidate from ZINC.

Bound to: VK055_4987 — isomerase/lactonizing enzyme

Via homolog UniProt Q81IL5 Formula C₁₃H₂₄N₆O₆
Tanimoto 0.64
Mol. weight 360.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39798595
UniProt (similar protein)
Q81IL5
Tanimoto
0.644
Target protein
VK055_4987

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.37 Da
LogP (Crippen) -2.87
H-bond donors 8
H-bond acceptors 6
TPSA 220.72 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.62
Formula C₁₃H₂₄N₆O₆

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 220.7
  • −1 ≤ LogP ≤ 5 -2.87
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 360.4
  • LogP ≤ 5 -2.87
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 220.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI 
InChI=1S/C13H24N6O6/c14-7(2-1-5-17-13(15)16)11(23)18-6-9(20)19-8(12(24)25)3-4-10(21)22/h7-8H,1-6,14H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)(H4,15,16,17)/t7-,8-/m0/s1
InChIKey 
AUFHLLPVPSMEOG-YUMQZZPRSA-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)