Ligand profile

CHEMBL3903225

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0327 — pyruvate kinase

Via homolog UniProt Q6GG09 Formula C₁₄H₉Br₂N
pchembl 6.99 ~102.3 nM
Mol. weight 351.04 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3903225
UniProt (similar protein)
Q6GG09
pchembl
6.990 (~102.3 nM)
Target protein
VK055_0327

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 351.04 Da
LogP (Crippen) 5.36
H-bond donors 1
H-bond acceptors 0
TPSA 15.79 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₄H₉Br₂N

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 15.8
  • −1 ≤ LogP ≤ 5 5.36
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 351.0
  • LogP ≤ 5 5.36
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 15.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Brc1ccc(-c2c[nH]c3cc(Br)ccc23)cc1
InChI 
InChI=1S/C14H9Br2N/c15-10-3-1-9(2-4-10)13-8-17-14-7-11(16)5-6-12(13)14/h1-8,17H
InChIKey 
UYYLLVLOFYPYFF-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
PF02887

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_0327.

PDB 11

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

Ligand PDB entry

ChEMBL 67

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)