Ligand profile

CHEMBL361618

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2384 — methionine aminopeptidase, type I

Via homolog UniProt P0AE18 Formula C₁₀H₁₀N₄O₂S₂
pchembl 7.09 ~81.3 nM
Mol. weight 282.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL361618
UniProt (similar protein)
P0AE18
pchembl
7.090 (~81.3 nM)
Target protein
VK055_2384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.35 Da
LogP (Crippen) 2.20
H-bond donors 2
H-bond acceptors 6
TPSA 83.98 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.20
Formula C₁₀H₁₀N₄O₂S₂

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 84.0
  • −1 ≤ LogP ≤ 5 2.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.4
  • LogP ≤ 5 2.20
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 84.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)Nc1scnc1C(=O)Nc1nccs1
InChI 
InChI=1S/C10H10N4O2S2/c1-2-6(15)13-9-7(12-5-18-9)8(16)14-10-11-3-4-17-10/h3-5H,2H2,1H3,(H,13,15)(H,11,14,16)
InChIKey 
FZCZELMDXYJUSC-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
ChEMBL
Binding sites
PF00557

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 99

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)