Ligand profile

ZINC19092951

Virtual-screening candidate from ZINC.

Bound to: VK055_2429 — aspartate 1-decarboxylase

Via homolog UniProt P9WIL3 Formula C₁₀H₁₃ClN₄O
Tanimoto 0.53
Mol. weight 240.69 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19092951
UniProt (similar protein)
P9WIL3
Tanimoto
0.529
Target protein
VK055_2429

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.69 Da
LogP (Crippen) 0.52
H-bond donors 0
H-bond acceptors 4
TPSA 49.33 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.50
Formula C₁₀H₁₃ClN₄O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 49.3
  • −1 ≤ LogP ≤ 5 0.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.7
  • LogP ≤ 5 0.52
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 49.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCN(C(=O)c2cncc(Cl)n2)CC1
InChI 
InChI=1S/C10H13ClN4O/c1-14-2-4-15(5-3-14)10(16)8-6-12-7-9(11)13-8/h6-7H,2-5H2,1H3
InChIKey 
TYIKGLQLVOCHJU-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
NMJ
Homolog
P9WIL3

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_2429.

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)