Ligand profile

ZINC13521629

Virtual-screening candidate from ZINC.

Bound to: VK055_2094 — htpG

Via homolog UniProt P15108 Formula C₁₈H₁₇ClO₆
Tanimoto 1.00
Mol. weight 364.78 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13521629
UniProt (similar protein)
P15108
Tanimoto
1.000
Target protein
VK055_2094

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 364.78 Da
LogP (Crippen) 2.69
H-bond donors 2
H-bond acceptors 6
TPSA 96.36 Ų
Rotatable bonds 0
Aromatic rings 1 / 3
Heavy atoms 25
Fraction sp³ C 0.33
Formula C₁₈H₁₇ClO₆

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 96.4
  • −1 ≤ LogP ≤ 5 2.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 364.8
  • LogP ≤ 5 2.69
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 96.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChI 
InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
InChIKey 
WYZWZEOGROVVHK-GTMNPGAYSA-N

Provenance

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

Method
LigQ nearest_k
Query
RDC
Homolog
P15108

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_2094.

PDB 28

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

Ligand PDB entry

ChEMBL 6

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)