Ligand profile

CHEMBL4857535

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₁₁H₈Cl₂N₆
pchembl 7.08 ~83.2 nM
Mol. weight 295.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4857535
UniProt (similar protein)
P24666
pchembl
7.080 (~83.2 nM)
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 295.13 Da
LogP (Crippen) 2.11
H-bond donors 1
H-bond acceptors 6
TPSA 82.51 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 19
Fraction sp³ C 0.09
Formula C₁₁H₈Cl₂N₆

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 82.5
  • −1 ≤ LogP ≤ 5 2.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 295.1
  • LogP ≤ 5 2.11
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 82.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncn(Cc2c(Cl)cncc2Cl)c2ncnc1-2
InChI 
InChI=1S/C11H8Cl2N6/c12-7-1-15-2-8(13)6(7)3-19-5-18-10(14)9-11(19)17-4-16-9/h1-2,4-5H,3,14H2
InChIKey 
KMNIIJGMSOSTDR-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
Active
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)