Ligand profile

ZINC2561115

Virtual-screening candidate from ZINC.

Bound to: VK055_3062 — aspartate kinase, monofunctional class

Via homolog UniProt O69077 Formula C₁₂H₂₃N₃O₇
Tanimoto 0.50
Mol. weight 321.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2561115
UniProt (similar protein)
O69077
Tanimoto
0.500
Target protein
VK055_3062

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 321.33 Da
LogP (Crippen) -3.49
H-bond donors 7
H-bond acceptors 7
TPSA 182.21 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.75
Formula C₁₂H₂₃N₃O₇

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 182.2
  • −1 ≤ LogP ≤ 5 -3.49
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 321.3
  • LogP ≤ 5 -3.49
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 182.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O
InChI 
InChI=1S/C12H23N3O7/c1-4(16)7(13)10(19)14-8(5(2)17)11(20)15-9(6(3)18)12(21)22/h4-9,16-18H,13H2,1-3H3,(H,14,19)(H,15,20)(H,21,22)/t4-,5-,6-,7+,8+,9+/m1/s1
InChIKey 
COYHRQWNJDJCNA-NUJDXYNKSA-N

Provenance

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

Method
LigQ nearest_k
Query
THR
Homolog
O69077

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_3062.

PDB 1

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)