Ligand profile

ZINC13308059

Virtual-screening candidate from ZINC.

Bound to: VK055_0432 — amidohydrolase family protein

Via homolog UniProt Q9HZ64 Formula C₁₂H₁₆N₄O₄
Tanimoto 0.57
Mol. weight 280.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13308059
UniProt (similar protein)
Q9HZ64
Tanimoto
0.574
Target protein
VK055_0432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.28 Da
LogP (Crippen) -1.63
H-bond donors 5
H-bond acceptors 8
TPSA 123.13 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 20
Fraction sp³ C 0.50
Formula C₁₂H₁₆N₄O₄

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 123.1
  • −1 ≤ LogP ≤ 5 -1.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.3
  • LogP ≤ 5 -1.63
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 123.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCC1=C[C@H](n2cnc3c2N=CNC[C@@H]3O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C12H16N4O4/c17-3-6-1-7(11(20)10(6)19)16-5-15-9-8(18)2-13-4-14-12(9)16/h1,4-5,7-8,10-11,17-20H,2-3H2,(H,13,14)/t7-,8-,10+,11+/m0/s1
InChIKey 
WJSAFKJWCOMTLH-OINDSLJFSA-N

Provenance

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

Method
LigQ nearest_k
Query
MCF
Homolog
Q9HZ64

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_0432.

PDB 7

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)