Ligand profile

ZINC13736610

Virtual-screening candidate from ZINC.

Bound to: VK055_3765 — ribosomal protein L14

Via homolog UniProt P0ADY3 Formula C₂₃H₂₇N₂O₈⁺
Tanimoto 0.75
Mol. weight 459.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13736610
UniProt (similar protein)
P0ADY3
Tanimoto
0.754
Target protein
VK055_3765

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 459.48 Da
LogP (Crippen) -0.07
H-bond donors 6
H-bond acceptors 8
TPSA 178.38 Ų
Rotatable bonds 2
Aromatic rings 1 / 4
Heavy atoms 33
Fraction sp³ C 0.43
Formula C₂₃H₂₇N₂O₈⁺

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 178.4
  • −1 ≤ LogP ≤ 5 -0.07
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 459.5
  • LogP ≤ 5 -0.07
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 178.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21
InChI 
InChI=1S/C23H26N2O8/c1-22(32)9-6-5-7-12(26)13(9)17(27)14-10(22)8-11-16(25(2,3)4)18(28)15(21(24)31)20(30)23(11,33)19(14)29/h5-7,10-11,16,32-33H,8H2,1-4H3,(H4-,24,26,27,28,29,30,31)/p+1/t10-,11-,16-,22+,23-/m0/s1
InChIKey 
JZXUOYAWEUAJQT-VKKJJJSGSA-O

Provenance

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

Method
LigQ sequence
Query
TAC
Homolog
P0ADY3

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_3765.

PDB 9

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)