Ligand profile

ZINC91297097

Virtual-screening candidate from ZINC.

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

Via homolog UniProt I7HB71 Formula C₁₆H₃₁NO₃
Tanimoto 0.70
Mol. weight 285.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC91297097
UniProt (similar protein)
I7HB71
Tanimoto
0.697
Target protein
VK055_0465

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.43 Da
LogP (Crippen) 3.89
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.88
Formula C₁₆H₃₁NO₃

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 66.4
  • −1 ≤ LogP ≤ 5 3.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.4
  • LogP ≤ 5 3.89
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC(=O)N[C@H](CC)C(=O)O
InChI 
InChI=1S/C16H31NO3/c1-3-5-6-7-8-9-10-11-12-13-15(18)17-14(4-2)16(19)20/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKey 
RSLJJRNCGLGZLT-CQSZACIVSA-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)