Ligand profile

ZINC34963090

Virtual-screening candidate from ZINC.

Bound to: VK055_1079 — metallo-beta-lactamase superfamily protein

Via homolog UniProt P52700 Formula C₇H₈NO₅P
Tanimoto 1.00
Mol. weight 217.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34963090
UniProt (similar protein)
P52700
Tanimoto
1.000
Target protein
VK055_1079

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.12 Da
LogP (Crippen) 0.46
H-bond donors 3
H-bond acceptors 3
TPSA 107.72 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.14
Formula C₇H₈NO₅P

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 107.7
  • −1 ≤ LogP ≤ 5 0.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.1
  • LogP ≤ 5 0.46
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 107.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccc(CP(=O)(O)O)n1
InChI 
InChI=1S/C7H8NO5P/c9-7(10)6-3-1-2-5(8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
InChIKey 
HIDJRVUSOKZHOS-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
60M
Homolog
P52700

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_1079.

PDB 19

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

Ligand PDB entry

ChEMBL 37

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)