Ligand profile

ZINC1576111

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P52700 Formula C₁₆H₂₂N₂O₅
Tanimoto 0.75
Mol. weight 322.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1576111
UniProt (similar protein)
P52700
Tanimoto
0.750
Target protein
VK055_1079

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 322.36 Da
LogP (Crippen) 1.53
H-bond donors 3
H-bond acceptors 4
TPSA 104.73 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 23
Fraction sp³ C 0.44
Formula C₁₆H₂₂N₂O₅

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 104.7
  • −1 ≤ LogP ≤ 5 1.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 322.4
  • LogP ≤ 5 1.53
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 104.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O
InChI 
InChI=1S/C16H22N2O5/c1-11(2)8-13(15(21)17-9-14(19)20)18-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)/t13-/m0/s1
InChIKey 
YJNQRRCNDSQTQO-ZDUSSCGKSA-N

Provenance

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

Method
LigQ nearest_k
Query
MP2
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)