Ligand profile

CHEMBL3234716

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P52700 Formula C₁₅H₁₀N₂O₅
pchembl 6.00 ~1.0 µM
Mol. weight 298.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3234716
UniProt (similar protein)
P52700
pchembl
6.000 (~1.0 µM)
Target protein
VK055_1079

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.25 Da
LogP (Crippen) 1.97
H-bond donors 2
H-bond acceptors 6
TPSA 109.61 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.07
Formula C₁₅H₁₀N₂O₅

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 109.6
  • −1 ≤ LogP ≤ 5 1.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.3
  • LogP ≤ 5 1.97
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 109.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1c(O)ccc2nc3c(C(=O)O)cccc3nc12
InChI 
InChI=1S/C15H10N2O5/c1-22-15(21)11-10(18)6-5-9-13(11)17-8-4-2-3-7(14(19)20)12(8)16-9/h2-6,18H,1H3,(H,19,20)
InChIKey 
QGRPCLYUAZBYBK-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
PF00753

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 36

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)