Ligand profile

ZINC22339175

Virtual-screening candidate from ZINC.

Bound to: VK055_1728 — dethiobiotin synthase

Via homolog UniProt P13000 Formula C₁₂H₂₂N₂O₃
Tanimoto 0.71
Mol. weight 242.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22339175
UniProt (similar protein)
P13000
Tanimoto
0.714
Target protein
VK055_1728

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.32 Da
LogP (Crippen) 1.87
H-bond donors 3
H-bond acceptors 2
TPSA 78.43 Ų
Rotatable bonds 8
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.83
Formula C₁₂H₂₂N₂O₃

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 78.4
  • −1 ≤ LogP ≤ 5 1.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 242.3
  • LogP ≤ 5 1.87
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 78.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC[C@H]1NC(=O)N[C@H]1CCCCCC(=O)O
InChI 
InChI=1S/C12H22N2O3/c1-2-6-9-10(14-12(17)13-9)7-4-3-5-8-11(15)16/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/t9-,10+/m1/s1
InChIKey 
UZFMJACXIWAIOR-ZJUUUORDSA-N

Provenance

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

Method
LigQ nearest_k
Query
DTB
Homolog
P13000

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_1728.

PDB 9

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)