Ligand profile

ZINC64858897

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A0Q3IDG7 Formula C₂₀H₄₁NO₂
Tanimoto 1.00
Mol. weight 327.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC64858897
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 327.55 Da
LogP (Crippen) 4.70
H-bond donors 3
H-bond acceptors 3
TPSA 66.48 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.90
Formula C₂₀H₄₁NO₂

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 4.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 327.6
  • LogP ≤ 5 4.70
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 66.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChI 
InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20+/m0/s1
InChIKey 
HTJSZHKGNMXZJN-YIVRLKKSSA-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)