Ligand profile

ZINC136715593

Virtual-screening candidate from ZINC.

Bound to: VK055_4699 — dihydrodipicolinate synthase

Via homolog UniProt P0A6L2 Formula C₁₈H₂₄O₄
Tanimoto 0.59
Mol. weight 304.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC136715593
UniProt (similar protein)
P0A6L2
Tanimoto
0.593
Target protein
VK055_4699

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.39 Da
LogP (Crippen) 3.67
H-bond donors 0
H-bond acceptors 4
TPSA 52.60 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.33
Formula C₁₈H₂₄O₄

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 52.6
  • −1 ≤ LogP ≤ 5 3.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.4
  • LogP ≤ 5 3.67
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 52.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)/C=C/C(C)=C/C=C/C=C(C)/C=C/C(=O)OCC
InChI 
InChI=1S/C18H24O4/c1-5-21-17(19)13-11-15(3)9-7-8-10-16(4)12-14-18(20)22-6-2/h7-14H,5-6H2,1-4H3/b8-7+,13-11+,14-12+,15-9+,16-10+
InChIKey 
DDYKQJBQCHMVOY-ZIPQNXPMSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL456197
Homolog
P0A6L2

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_4699.

PDB 7

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)