Ligand profile

CHEMBL2096779

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2065 — cysteine--tRNA ligase

Via homolog UniProt Q8NY00 Formula C₁₈H₂₀Br₂N₆
pchembl 8.20 ~6.3 nM
Mol. weight 480.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2096779
UniProt (similar protein)
Q8NY00
pchembl
8.200 (~6.3 nM)
Target protein
VK055_2065

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 480.21 Da
LogP (Crippen) 4.38
H-bond donors 4
H-bond acceptors 5
TPSA 77.66 Ų
Rotatable bonds 6
Aromatic rings 1 / 4
Heavy atoms 26
Fraction sp³ C 0.33
Formula C₁₈H₂₀Br₂N₆

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 77.7
  • −1 ≤ LogP ≤ 5 4.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 480.2
  • LogP ≤ 5 4.38
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 77.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Brc1cc(Br)c2c(c1)[C@H](NCCCNc1nc3ccc[nH]c-3n1)CCN2
InChI 
InChI=1S/C18H20Br2N6/c19-11-9-12-14(4-8-22-16(12)13(20)10-11)21-6-2-7-24-18-25-15-3-1-5-23-17(15)26-18/h1,3,5,9-10,14,21-22H,2,4,6-8H2,(H2,23,24,25,26)/t14-/m1/s1
InChIKey 
IGZZASHRDRBDOT-CQSZACIVSA-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)