Ligand profile

ZINC5502067

Virtual-screening candidate from ZINC.

Bound to: VK055_4987 — isomerase/lactonizing enzyme

Via homolog UniProt Q81IL5 Formula C₁₀H₂₀N₆O₄
Tanimoto 0.66
Mol. weight 288.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5502067
UniProt (similar protein)
Q81IL5
Tanimoto
0.659
Target protein
VK055_4987

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.31 Da
LogP (Crippen) -3.11
H-bond donors 7
H-bond acceptors 5
TPSA 183.42 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.60
Formula C₁₀H₂₀N₆O₄

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 183.4
  • −1 ≤ LogP ≤ 5 -3.11
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 288.3
  • LogP ≤ 5 -3.11
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 183.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)NCCC[C@@H](NC(=O)CNC(=O)CN)C(=O)O
InChI 
InChI=1S/C10H20N6O4/c11-4-7(17)15-5-8(18)16-6(9(19)20)2-1-3-14-10(12)13/h6H,1-5,11H2,(H,15,17)(H,16,18)(H,19,20)(H4,12,13,14)/t6-/m1/s1
InChIKey 
HQRHFUYMGCHHJS-ZCFIWIBFSA-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)