Ligand profile

ZINC64858881

Virtual-screening candidate from ZINC.

Bound to: VK055_0537 — C4-dicarboxylate transporter/malic acid transport family protein

Via homolog UniProt A0A0Q3IDG7 Formula C₁₅H₃₁NO₂
Tanimoto 1.00
Mol. weight 257.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC64858881
UniProt (similar protein)
A0A0Q3IDG7
Tanimoto
1.000
Target protein
VK055_0537

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.42 Da
LogP (Crippen) 2.75
H-bond donors 3
H-bond acceptors 3
TPSA 66.48 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.87
Formula C₁₅H₃₁NO₂

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 66.5
  • −1 ≤ LogP ≤ 5 2.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.4
  • LogP ≤ 5 2.75
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 66.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO
InChI 
InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)14(16)13-17/h11-12,14-15,17-18H,2-10,13,16H2,1H3/b12-11+/t14-,15-/m0/s1
InChIKey 
KWQIYZIHZCLRSR-NOQIOLJMSA-N

Provenance

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

Method
LigQ nearest_k
Query
SPH
Homolog
A0A0Q3IDG7

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_0537.

PDB 3

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)