Ligand profile

ZINC704414

Virtual-screening candidate from ZINC.

Bound to: VK055_1110 — short chain dehydrogenase family protein

Via homolog UniProt V5VHN7 Formula C₁₈H₁₆BrNO₃
Tanimoto 0.74
Mol. weight 374.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC704414
UniProt (similar protein)
V5VHN7
Tanimoto
0.736
Target protein
VK055_1110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.23 Da
LogP (Crippen) 4.58
H-bond donors 1
H-bond acceptors 4
TPSA 51.46 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.17
Formula C₁₈H₁₆BrNO₃

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 51.5
  • −1 ≤ LogP ≤ 5 4.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.2
  • LogP ≤ 5 4.58
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 51.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)cc12
InChI 
InChI=1S/C18H16BrNO3/c1-3-23-18(22)17-11(2)20(12-7-5-4-6-8-12)15-10-14(19)16(21)9-13(15)17/h4-10,21H,3H2,1-2H3
InChIKey 
VFFQTJWPHJPMPI-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
MLH
Homolog
V5VHN7

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_1110.

PDB 9

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

Ligand PDB entry

ChEMBL 1

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)