Ligand profile

ZINC13762607

Virtual-screening candidate from ZINC.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₁₂H₁₂ClN₇
Tanimoto 1.00
Mol. weight 289.73 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13762607
UniProt (similar protein)
P24666
Tanimoto
1.000
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 289.73 Da
LogP (Crippen) 3.47
H-bond donors 2
H-bond acceptors 5
TPSA 126.58 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.17
Formula C₁₂H₁₂ClN₇

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 126.6
  • −1 ≤ LogP ≤ 5 3.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 289.7
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 126.6
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1
InChI 
InChI=1S/C12H12ClN7/c1-2-8-10(11(14)18-12(15)17-8)6-3-4-7(13)9(5-6)19-20-16/h3-5H,2H2,1H3,(H4,14,15,17,18)
InChIKey 
CTABHCUZJBWUKN-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL299045
Homolog
P24666

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)