Ligand profile

CHEMBL5893169

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4032 — flavodoxin-like fold family protein

Via homolog UniProt P16083 Formula C₁₅H₁₀ClFN₄
pchembl 7.01 ~97.7 nM
Mol. weight 300.72 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5893169
UniProt (similar protein)
P16083
pchembl
7.010 (~97.7 nM)
Target protein
VK055_4032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.72 Da
LogP (Crippen) 3.58
H-bond donors 1
H-bond acceptors 4
TPSA 64.69 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₅H₁₀ClFN₄

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 64.7
  • −1 ≤ LogP ≤ 5 3.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.7
  • LogP ≤ 5 3.58
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 64.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cc(Cl)c(-c2ccnc(F)c2)c(-c2cccnc2)n1
InChI 
InChI=1S/C15H10ClFN4/c16-11-7-13(18)21-15(10-2-1-4-19-8-10)14(11)9-3-5-20-12(17)6-9/h1-8H,(H2,18,21)
InChIKey 
JNYHGOGFLOVUNA-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
Activity
746607
Binding sites
PF02525

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_4032.

PDB 38

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

Ligand PDB entry

ChEMBL 99

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)