Ligand profile

CHEMBL4872862

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3818 — mreB

Via homolog UniProt P38646 Formula C₂₆H₂₉N₃O₂S
Mol. weight 447.60 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4872862
UniProt (similar protein)
P38646
Target protein
VK055_3818

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 447.60 Da
LogP (Crippen) 4.62
H-bond donors 1
H-bond acceptors 6
TPSA 65.36 Ų
Rotatable bonds 6
Aromatic rings 2 / 5
Heavy atoms 32
Fraction sp³ C 0.46
Formula C₂₆H₂₉N₃O₂S

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 65.4
  • −1 ≤ LogP ≤ 5 4.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 447.6
  • LogP ≤ 5 4.62
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 65.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#CC1=C(NCCN2CCOCC2)c2ccc(SC3CCCCC3)c3cccc(c23)C1=O
InChI 
InChI=1S/C26H29N3O2S/c27-17-22-25(28-11-12-29-13-15-31-16-14-29)20-9-10-23(32-18-5-2-1-3-6-18)19-7-4-8-21(24(19)20)26(22)30/h4,7-10,18,28H,1-3,5-6,11-16H2
InChIKey 
UKRPQRSSEXWFJE-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF00012

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 9

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)