Ligand profile

ZINC12624504

Virtual-screening candidate from ZINC.

Bound to: VK055_2367 — acetyl-CoA carboxylase, carboxyl transferase, alpha subunit

Via homolog UniProt C5AP75 Formula C₁₇H₂₉N₃O₂S
Tanimoto 0.56
Mol. weight 339.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12624504
UniProt (similar protein)
C5AP75
Tanimoto
0.562
Target protein
VK055_2367

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 339.51 Da
LogP (Crippen) 2.55
H-bond donors 3
H-bond acceptors 3
TPSA 70.23 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 23
Fraction sp³ C 0.88
Formula C₁₇H₂₉N₃O₂S

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 70.2
  • −1 ≤ LogP ≤ 5 2.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 339.5
  • LogP ≤ 5 2.55
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 70.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC1CCCCCC1
InChI 
InChI=1S/C17H29N3O2S/c21-15(18-12-7-3-1-2-4-8-12)10-6-5-9-14-16-13(11-23-14)19-17(22)20-16/h12-14,16H,1-11H2,(H,18,21)(H2,19,20,22)/t13-,14-,16-/m0/s1
InChIKey 
JEUNPXYBTGRPPU-DZKIICNBSA-N

Provenance

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

Method
LigQ nearest_k
Query
BTI
Homolog
C5AP75

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_2367.

PDB 4

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)