Ligand profile

ZINC100508144

Virtual-screening candidate from ZINC.

Bound to: VK055_4646 — aminopeptidase B

Via homolog UniProt Q8IL11 Formula C₁₄H₁₂N₄O₂S₂
Tanimoto 1.00
Mol. weight 332.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100508144
UniProt (similar protein)
Q8IL11
Tanimoto
1.000
Target protein
VK055_4646

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.41 Da
LogP (Crippen) 1.35
H-bond donors 2
H-bond acceptors 6
TPSA 94.35 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 22
Fraction sp³ C 0.36
Formula C₁₄H₁₂N₄O₂S₂

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 94.3
  • −1 ≤ LogP ≤ 5 1.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.4
  • LogP ≤ 5 1.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 94.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCCC2
InChI 
InChI=1S/C14H12N4O2S2/c15-5-8-7-3-1-2-4-10(7)22-13(8)16-6-9-11(19)17-14(21)18-12(9)20/h6,9H,1-4H2,(H2,17,18,19,20,21)/b16-6+
InChIKey 
SDHALMBSHBDFHX-OMCISZLKSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1972962
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_4646.

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)