Ligand profile

CHEMBL2165785

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt Q8VHL0 Formula C₁₆H₁₁N₅O₂S₄
pchembl 6.71 ~195.0 nM
Mol. weight 433.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2165785
UniProt (similar protein)
Q8VHL0
pchembl
6.710 (~195.0 nM)
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.57 Da
LogP (Crippen) 3.91
H-bond donors 1
H-bond acceptors 10
TPSA 89.25 Ų
Rotatable bonds 5
Aromatic rings 5 / 5
Heavy atoms 27
Fraction sp³ C 0.06
Formula C₁₆H₁₁N₅O₂S₄

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 89.2
  • −1 ≤ LogP ≤ 5 3.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 433.6
  • LogP ≤ 5 3.91
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 89.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(c1cccs1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChI 
InChI=1S/C16H11N5O2S4/c22-27(23,12-4-2-7-25-12)16-15-18-14(17-9-10-3-1-6-24-10)13-11(5-8-26-13)21(15)20-19-16/h1-8H,9H2,(H,17,18)
InChIKey 
YVLHTZGRKRTNIA-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
Binding sites
PF03253

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 54

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)