Ligand profile

ZINC32104

Virtual-screening candidate from ZINC.

Bound to: VK055_1021 — bacterial regulatory, gntR family protein

Via homolog UniProt C5CSP2 Formula C₁₂H₁₄N₂O
Tanimoto 0.77
Mol. weight 202.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32104
UniProt (similar protein)
C5CSP2
Tanimoto
0.771
Target protein
VK055_1021

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.26 Da
LogP (Crippen) 1.98
H-bond donors 2
H-bond acceptors 1
TPSA 58.88 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.25
Formula C₁₂H₁₄N₂O

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 58.9
  • −1 ≤ LogP ≤ 5 1.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.3
  • LogP ≤ 5 1.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 58.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)CCCc1c[nH]c2ccccc12
InChI 
InChI=1S/C12H14N2O/c13-12(15)7-3-4-9-8-14-11-6-2-1-5-10(9)11/h1-2,5-6,8,14H,3-4,7H2,(H2,13,15)
InChIKey 
OIIPKTMVZHTWNH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
3IB
Homolog
C5CSP2

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_1021.

PDB 12

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)