Ligand profile

ZINC55364338

Virtual-screening candidate from ZINC.

Bound to: VK055_4295 — peptidase M16 inactive domain protein

Via homolog UniProt P14735 Formula C₉H₁₃N₅O₄
Tanimoto 0.57
Mol. weight 255.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC55364338
UniProt (similar protein)
P14735
Tanimoto
0.566
Target protein
VK055_4295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 255.23 Da
LogP (Crippen) -1.81
H-bond donors 5
H-bond acceptors 4
TPSA 150.20 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.33
Formula C₉H₁₃N₅O₄

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 150.2
  • −1 ≤ LogP ≤ 5 -1.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 255.2
  • LogP ≤ 5 -1.81
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 150.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI 
InChI=1S/C9H13N5O4/c10-9(18)12-3-7(15)14-6(8(16)17)1-5-2-11-4-13-5/h2,4,6H,1,3H2,(H,11,13)(H,14,15)(H,16,17)(H3,10,12,18)/t6-/m0/s1
InChIKey 
RNOHOHHBGLHDBO-LURJTMIESA-N

Provenance

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

Method
LigQ nearest_k
Query
33K
Homolog
P14735

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_4295.

PDB 16

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

Ligand PDB entry

ChEMBL 12

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)