Ligand profile

ZINC64857742

Virtual-screening candidate from ZINC.

Bound to: VK055_0465 — metallo-beta-lactamase superfamily protein

Via homolog UniProt I7HB71 Formula C₂₁H₃₉NO₄
Tanimoto 0.63
Mol. weight 369.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC64857742
UniProt (similar protein)
I7HB71
Tanimoto
0.632
Target protein
VK055_0465

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 369.55 Da
LogP (Crippen) 4.59
H-bond donors 3
H-bond acceptors 3
TPSA 86.63 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.81
Formula C₂₁H₃₉NO₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 86.6
  • −1 ≤ LogP ≤ 5 4.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 369.5
  • LogP ≤ 5 4.59
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 86.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)O
InChI 
InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/b10-9-/t19-/m1/s1
InChIKey 
MBDKGXAMSZIDKF-ZBTAVZRMSA-N

Provenance

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

Method
LigQ nearest_k
Query
C6L
Homolog
I7HB71

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_0465.

PDB 2

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)