Ligand profile

ZINC141396702

Virtual-screening candidate from ZINC.

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

Via homolog UniProt C5AP75 Formula C₁₂H₂₁N₃O₂S₂
Tanimoto 0.56
Mol. weight 303.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC141396702
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 303.45 Da
LogP (Crippen) 0.76
H-bond donors 4
H-bond acceptors 4
TPSA 70.23 Ų
Rotatable bonds 7
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 0.83
Formula C₁₂H₂₁N₃O₂S₂

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 0.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 303.5
  • LogP ≤ 5 0.76
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • 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)NCCS
InChI 
InChI=1S/C12H21N3O2S2/c16-10(13-5-6-18)4-2-1-3-9-11-8(7-19-9)14-12(17)15-11/h8-9,11,18H,1-7H2,(H,13,16)(H2,14,15,17)/t8-,9-,11-/m0/s1
InChIKey 
LXWINLMLFGLKCY-QXEWZRGKSA-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)