Ligand profile

ZINC34034041

Virtual-screening candidate from ZINC.

Bound to: VK055_0476 — MATE efflux family protein

Via homolog UniProt Q96FL8 Formula C₂₁H₂₈N₄O₂
Tanimoto 1.00
Mol. weight 368.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34034041
UniProt (similar protein)
Q96FL8
Tanimoto
1.000
Target protein
VK055_0476

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 368.48 Da
LogP (Crippen) 3.66
H-bond donors 4
H-bond acceptors 4
TPSA 118.20 Ų
Rotatable bonds 12
Aromatic rings 2 / 2
Heavy atoms 27
Fraction sp³ C 0.33
Formula C₂₁H₂₈N₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 118.2
  • −1 ≤ LogP ≤ 5 3.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 368.5
  • LogP ≤ 5 3.66
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 118.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)c1ccc(OCCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChI 
InChI=1S/C21H28N4O2/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25/h6-13H,1-5,14-15H2,(H3,22,23)(H3,24,25)
InChIKey 
IUJKKCRARYRWFG-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
PNT
Homolog
Q96FL8

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_0476.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 14

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)