Ligand profile

ZINC2112807034

Virtual-screening candidate from ZINC.

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

Via homolog UniProt I7HB71 Formula C₂₁H₄₁NO₆
Tanimoto 0.66
Mol. weight 403.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2112807034
UniProt (similar protein)
I7HB71
Tanimoto
0.658
Target protein
VK055_0465

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 403.56 Da
LogP (Crippen) 2.75
H-bond donors 5
H-bond acceptors 5
TPSA 127.09 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 0.90
Formula C₂₁H₄₁NO₆

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 127.1
  • −1 ≤ LogP ≤ 5 2.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 403.6
  • LogP ≤ 5 2.75
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 127.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)N[C@@H](CO)C(=O)O
InChI 
InChI=1S/C21H41NO6/c1-2-3-4-5-7-10-13-18(24)19(25)14-11-8-6-9-12-15-20(26)22-17(16-23)21(27)28/h17-19,23-25H,2-16H2,1H3,(H,22,26)(H,27,28)/t17-,18-,19+/m0/s1
InChIKey 
CXOBLNOVBSTPRD-GBESFXJTSA-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)