Ligand profile

CHEMBL520832

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₁₇H₁₇Cl₂N₃O
pchembl 7.33 ~46.8 nM
Mol. weight 350.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL520832
UniProt (similar protein)
Q581W1
pchembl
7.330 (~46.8 nM)
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.25 Da
LogP (Crippen) 4.76
H-bond donors 1
H-bond acceptors 4
TPSA 53.07 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.24
Formula C₁₇H₁₇Cl₂N₃O

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 53.1
  • −1 ≤ LogP ≤ 5 4.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 350.2
  • LogP ≤ 5 4.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 53.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCOc1cccc2nc(N)n(Cc3ccc(Cl)c(Cl)c3)c12
InChI 
InChI=1S/C17H17Cl2N3O/c1-2-8-23-15-5-3-4-14-16(15)22(17(20)21-14)10-11-6-7-12(18)13(19)9-11/h3-7,9H,2,8,10H2,1H3,(H2,20,21)
InChIKey 
ODCTYJXVCFVIBH-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
PF13561

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_0984.

PDB 93

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

Ligand PDB entry

ChEMBL 34

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)