Ligand profile

ZINC10624462

Virtual-screening candidate from ZINC.

Bound to: VK055_3818 — mreB

Via homolog UniProt P38646 Formula C₁₄H₁₇N₃O₂S₂
Tanimoto 0.70
Mol. weight 323.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC10624462
UniProt (similar protein)
P38646
Tanimoto
0.700
Target protein
VK055_3818

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 323.44 Da
LogP (Crippen) 2.91
H-bond donors 2
H-bond acceptors 5
TPSA 71.09 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.36
Formula C₁₄H₁₇N₃O₂S₂

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 2.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 323.4
  • LogP ≤ 5 2.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 71.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cnc(NC(=O)[C@@H](NC(=O)c2cccs2)C(C)C)s1
InChI 
InChI=1S/C14H17N3O2S2/c1-8(2)11(16-12(18)10-5-4-6-20-10)13(19)17-14-15-7-9(3)21-14/h4-8,11H,1-3H3,(H,16,18)(H,15,17,19)/t11-/m0/s1
InChIKey 
VUGMZDBPQHMQAW-NSHDSACASA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5424525
Homolog
P38646

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_3818.

PDB 2

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

Ligand PDB entry

ChEMBL 10

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)