Ligand profile

ZINC4794705

Virtual-screening candidate from ZINC.

Bound to: VK055_0956 — ygjE tartrate/succinate DASS transporter TtdT tartrate/succinate DASS transporter

Via homolog UniProt Q8WWT9 Formula C₁₁H₁₄Cl₂N₂O₂
Tanimoto 0.55
Mol. weight 277.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4794705
UniProt (similar protein)
Q8WWT9
Tanimoto
0.545
Target protein
VK055_0956

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 277.15 Da
LogP (Crippen) 3.10
H-bond donors 1
H-bond acceptors 3
TPSA 41.57 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.36
Formula C₁₁H₁₄Cl₂N₂O₂

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 41.6
  • −1 ≤ LogP ≤ 5 3.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 277.2
  • LogP ≤ 5 3.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 41.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)CCOC(=O)Nc1cc(Cl)cc(Cl)c1
InChI 
InChI=1S/C11H14Cl2N2O2/c1-15(2)3-4-17-11(16)14-10-6-8(12)5-9(13)7-10/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKey 
BHOVKULWFSVLLV-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
CHEMBL5405434
Homolog
Q8WWT9

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_0956.

PDB 3

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)