Ligand profile

CHEMBL4868378

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₁₉H₁₂Cl₂N₆
pchembl 6.61 ~245.5 nM
Mol. weight 395.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4868378
UniProt (similar protein)
P24666
pchembl
6.610 (~245.5 nM)
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.25 Da
LogP (Crippen) 4.25
H-bond donors 1
H-bond acceptors 6
TPSA 93.41 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 27
Fraction sp³ C 0.05
Formula C₁₉H₁₂Cl₂N₆

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 93.4
  • −1 ≤ LogP ≤ 5 4.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 395.3
  • LogP ≤ 5 4.25
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 93.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1ccccc1-c1nc2c(N)ncn(Cc3c(Cl)cccc3Cl)c-2n1
InChI 
InChI=1S/C19H12Cl2N6/c20-14-6-3-7-15(21)13(14)9-27-10-24-17(23)16-19(27)26-18(25-16)12-5-2-1-4-11(12)8-22/h1-7,10H,9,23H2
InChIKey 
LDBGUNZLEDWMQJ-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
PF01451

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_5016.

PDB 11

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)