Ligand profile

ZINC4956318

Virtual-screening candidate from ZINC.

Bound to: VK055_4143 — glycine cleavage system H protein

Via homolog UniProt P16048 Formula C₁₄H₂₇NO₄
Tanimoto 0.50
Mol. weight 273.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4956318
UniProt (similar protein)
P16048
Tanimoto
0.500
Target protein
VK055_4143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 273.37 Da
LogP (Crippen) 2.77
H-bond donors 3
H-bond acceptors 3
TPSA 100.62 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.86
Formula C₁₄H₂₇NO₄

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 100.6
  • −1 ≤ LogP ≤ 5 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 273.4
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 100.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CCCCCCCC(=O)O)CCCCC(=O)O
InChI 
InChI=1S/C14H27NO4/c15-12(9-6-7-11-14(18)19)8-4-2-1-3-5-10-13(16)17/h12H,1-11,15H2,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKey 
XPWJWCMCGYNVCH-LBPRGKRZSA-N

Provenance

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

Method
LigQ nearest_k
Query
RED
Homolog
P16048

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_4143.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 13

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)