Ligand profile

ZINC1580962

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt Q8VHL0 Formula C₁₅H₁₀BrNO₂
Tanimoto 0.80
Mol. weight 316.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1580962
UniProt (similar protein)
Q8VHL0
Tanimoto
0.800
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 316.15 Da
LogP (Crippen) 3.62
H-bond donors 1
H-bond acceptors 2
TPSA 46.17 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.07
Formula C₁₅H₁₀BrNO₂

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 46.2
  • −1 ≤ LogP ≤ 5 3.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 316.2
  • LogP ≤ 5 3.62
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1ccc2c(c1)C(=O)c1cc(Br)ccc1-2
InChI 
InChI=1S/C15H10BrNO2/c1-8(18)17-10-3-5-12-11-4-2-9(16)6-13(11)15(19)14(12)7-10/h2-7H,1H3,(H,17,18)
InChIKey 
CKPVHGKLBSCMFU-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
CHEMBL3740772
Homolog
Q8VHL0

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_4189.

PDB 1

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

Ligand PDB entry

ChEMBL 55

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)