Ligand profile

ZINC2516165

Virtual-screening candidate from ZINC.

Bound to: VK055_4987 — isomerase/lactonizing enzyme

Via homolog UniProt Q81IL5 Formula C₁₁H₂₁N₃O₅
Tanimoto 0.65
Mol. weight 275.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2516165
UniProt (similar protein)
Q81IL5
Tanimoto
0.649
Target protein
VK055_4987

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 275.30 Da
LogP (Crippen) -1.12
H-bond donors 5
H-bond acceptors 5
TPSA 155.74 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.73
Formula C₁₁H₂₁N₃O₅

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 155.7
  • −1 ≤ LogP ≤ 5 -1.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 275.3
  • LogP ≤ 5 -1.12
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 155.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChI 
InChI=1S/C11H21N3O5/c12-6-2-1-3-8(11(18)19)14-10(17)7(13)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1
InChIKey 
BBBXWRGITSUJPB-YUMQZZPRSA-N

Provenance

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

Method
LigQ nearest_k
Query
NSK
Homolog
Q81IL5

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_4987.

PDB 10

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)