Ligand profile

ZINC2382315668

Virtual-screening candidate from ZINC.

Bound to: VK055_2145 — bacterial extracellular solute-binding, 5 Middlefamily protein

Via homolog UniProt O50271 Formula C₁₂H₂₄N₄O₇
Tanimoto 0.61
Mol. weight 336.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2382315668
UniProt (similar protein)
O50271
Tanimoto
0.614
Target protein
VK055_2145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.35 Da
LogP (Crippen) -4.06
H-bond donors 9
H-bond acceptors 8
TPSA 209.22 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.75
Formula C₁₂H₂₄N₄O₇

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 209.2
  • −1 ≤ LogP ≤ 5 -4.06
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 336.3
  • LogP ≤ 5 -4.06
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 209.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)NCCC[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChI 
InChI=1S/C12H24N4O7/c13-12(14)15-3-1-2-6(11(22)23)16-4-7(18)9(20)10(21)8(19)5-17/h6,8-10,16-17,19-21H,1-5H2,(H,22,23)(H4,13,14,15)/t6-,8+,9+,10+/m0/s1
InChIKey 
UEZWWYVAHKTISC-JZKKDOLYSA-N

Provenance

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

Method
LigQ nearest_k
Query
N72
Homolog
O50271

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_2145.

PDB 3

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

Ligand PDB entry

ZINC 5

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

Compound Similarity (Tanimoto)