Ligand profile

ZINC1570985

Virtual-screening candidate from ZINC.

Bound to: VK055_0863 — dihydrodipicolinate synthetase family protein

Via homolog UniProt D0CFC3 Formula C₁₁H₂₃NO₂
Tanimoto 0.50
Mol. weight 201.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1570985
UniProt (similar protein)
D0CFC3
Tanimoto
0.500
Target protein
VK055_0863

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 201.31 Da
LogP (Crippen) 2.25
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.91
Formula C₁₁H₂₃NO₂

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 63.3
  • −1 ≤ LogP ≤ 5 2.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.3
  • LogP ≤ 5 2.25
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](CC[C@H](N)C(=O)O)CC(C)(C)C
InChI 
InChI=1S/C11H23NO2/c1-8(7-11(2,3)4)5-6-9(12)10(13)14/h8-9H,5-7,12H2,1-4H3,(H,13,14)/t8-,9+/m1/s1
InChIKey 
LQPHHJWZDMPTML-BDAKNGLRSA-N

Provenance

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

Method
LigQ nearest_k
Query
LYZ
Homolog
D0CFC3

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_0863.

PDB 6

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)