Ligand profile

ZINC2912996

Virtual-screening candidate from ZINC.

Bound to: VK055_2384 — methionine aminopeptidase, type I

Via homolog UniProt P0AE18 Formula C₁₁H₁₅N₃O₂S
Tanimoto 0.97
Mol. weight 253.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2912996
UniProt (similar protein)
P0AE18
Tanimoto
0.969
Target protein
VK055_2384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 253.33 Da
LogP (Crippen) 1.53
H-bond donors 2
H-bond acceptors 4
TPSA 71.09 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.55
Formula C₁₁H₁₅N₃O₂S

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 71.1
  • −1 ≤ LogP ≤ 5 1.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 253.3
  • LogP ≤ 5 1.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 71.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1nccs1)C(=O)NC1CCCCC1
InChI 
InChI=1S/C11H15N3O2S/c15-9(13-8-4-2-1-3-5-8)10(16)14-11-12-6-7-17-11/h6-8H,1-5H2,(H,13,15)(H,12,14,16)
InChIKey 
IIKZXNFOCUOWOU-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CT0
Homolog
P0AE18

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_2384.

PDB 46

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)