Ligand profile

ZINC217511932

Virtual-screening candidate from ZINC.

Bound to: VK055_2794 — pepA Transcriptional Repressor, Aminopeptidase A/I

Via homolog UniProt Q8IL11 Formula C₂₆H₃₁ClN₄O₃
Tanimoto 1.00
Mol. weight 483.01 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC217511932
UniProt (similar protein)
Q8IL11
Tanimoto
1.000
Target protein
VK055_2794

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.01 Da
LogP (Crippen) 3.99
H-bond donors 1
H-bond acceptors 6
TPSA 78.67 Ų
Rotatable bonds 5
Aromatic rings 2 / 7
Heavy atoms 34
Fraction sp³ C 0.58
Formula C₂₆H₃₁ClN₄O₃

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 78.7
  • −1 ≤ LogP ≤ 5 3.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 483.0
  • LogP ≤ 5 3.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 78.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(N5CCN(c6ccccc6)CC5)c(Cl)c4=O)(C3)C1)C2
InChI 
InChI=1S/C26H31ClN4O3/c27-23-21(30-8-6-29(7-9-30)20-4-2-1-3-5-20)16-28-31(24(23)34)26-13-18-10-19(14-26)12-25(11-18,17-26)15-22(32)33/h1-5,16,18-19H,6-15,17H2,(H,32,33)/t18-,19+,25-,26-
InChIKey 
FNUFLICOJROSHP-OZLDRLKHSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1438342
Homolog
Q8IL11

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_2794.

PDB 10

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

Ligand PDB entry

ChEMBL 100

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)