Ligand profile

ZINC14201481

Virtual-screening candidate from ZINC.

Bound to: VK055_4900 — nudix-type nucleoside diphosphatase, YffH/AdpP family protein

Via homolog UniProt Q9UKK9 Formula C₁₉H₂₅N₃O₄
Tanimoto 0.94
Mol. weight 359.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14201481
UniProt (similar protein)
Q9UKK9
Tanimoto
0.941
Target protein
VK055_4900

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 359.43 Da
LogP (Crippen) 1.21
H-bond donors 0
H-bond acceptors 4
TPSA 74.07 Ų
Rotatable bonds 3
Aromatic rings 1 / 4
Heavy atoms 26
Fraction sp³ C 0.63
Formula C₁₉H₂₅N₃O₄

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 74.1
  • −1 ≤ LogP ≤ 5 1.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 359.4
  • LogP ≤ 5 1.21
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 74.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccco1)N1CCC(C(=O)N2CCN(C(=O)C3CC3)CC2)CC1
InChI 
InChI=1S/C19H25N3O4/c23-17(14-3-4-14)21-9-11-22(12-10-21)18(24)15-5-7-20(8-6-15)19(25)16-2-1-13-26-16/h1-2,13-15H,3-12H2
InChIKey 
LACTUZNXQGKBIM-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
JMM
Homolog
Q9UKK9

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_4900.

PDB 54

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

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)