Ligand profile

ZINC751088093

Virtual-screening candidate from ZINC.

Bound to: VK055_2110 — maltose O-acetyltransferase

Via homolog UniProt P50870 Formula C₁₉H₁₅BrClN₃O₂
Tanimoto 0.53
Mol. weight 432.71 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC751088093
UniProt (similar protein)
P50870
Tanimoto
0.531
Target protein
VK055_2110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.71 Da
LogP (Crippen) 4.57
H-bond donors 2
H-bond acceptors 3
TPSA 71.09 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.11
Formula C₁₉H₁₅BrClN₃O₂

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 4.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 432.7
  • LogP ≤ 5 4.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 71.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)c1cc(Cl)ccc1NC(=O)c1cc(C)nc2ccc(Br)cc12
InChI 
InChI=1S/C19H15BrClN3O2/c1-10-7-14(13-8-11(20)3-5-16(13)23-10)19(26)24-17-6-4-12(21)9-15(17)18(25)22-2/h3-9H,1-2H3,(H,22,25)(H,24,26)
InChIKey 
ADOBGPXTWWSVTR-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
B2M
Homolog
P50870

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_2110.

PDB 6

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

Ligand PDB entry

ZINC 26

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

Compound Similarity (Tanimoto)