Ligand profile

CHEMBL425169

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2065 — cysteine--tRNA ligase

Via homolog UniProt Q8NY00 Formula C₁₈H₁₈Br₂N₄O
pchembl 8.09 ~8.1 nM
Mol. weight 466.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL425169
UniProt (similar protein)
Q8NY00
pchembl
8.090 (~8.1 nM)
Target protein
VK055_2065

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.18 Da
LogP (Crippen) 4.45
H-bond donors 3
H-bond acceptors 5
TPSA 70.07 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.22
Formula C₁₈H₁₈Br₂N₄O

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 70.1
  • −1 ≤ LogP ≤ 5 4.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 466.2
  • LogP ≤ 5 4.45
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 70.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1nc(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12
InChI 
InChI=1S/C18H18Br2N4O/c19-13-8-12(9-14(20)10-13)11-21-6-3-7-22-18-23-16-5-2-1-4-15(16)17(25)24-18/h1-2,4-5,8-10,21H,3,6-7,11H2,(H2,22,23,24,25)
InChIKey 
RPJDZINHBYUYQN-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
Curation
pdb_similarity_tanimoto
Binding sites
PF09334

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_2065.

PDB 1

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

Ligand PDB entry

ChEMBL 27

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)