Ligand profile

ZINC1529832

Virtual-screening candidate from ZINC.

Bound to: VK055_4927 — LYSR-type transcriptional regulator

Via homolog UniProt P0A4T4 Formula C₉H₁₈N₂O₄
Tanimoto 0.55
Mol. weight 218.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1529832
UniProt (similar protein)
P0A4T4
Tanimoto
0.550
Target protein
VK055_4927

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.25 Da
LogP (Crippen) -0.37
H-bond donors 4
H-bond acceptors 4
TPSA 112.65 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.78
Formula C₉H₁₈N₂O₄

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 112.6
  • −1 ≤ LogP ≤ 5 -0.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 218.3
  • LogP ≤ 5 -0.37
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 112.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](N[C@@H](CCCCN)C(=O)O)C(=O)O
InChI 
InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1
InChIKey 
ZZYYVZYAZCMNPG-RQJHMYQMSA-N

Provenance

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

Method
LigQ nearest_k
Query
6DB
Homolog
P0A4T4

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_4927.

PDB 7

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)