Ligand profile

ZINC5541164

Virtual-screening candidate from ZINC.

Bound to: VK055_4780 — cytidine and deoxycytidylate deaminase zinc-binding region family protein

Via homolog UniProt Q82Y41 Formula C₁₆H₂₅N₃O₁₁
Tanimoto 0.75
Mol. weight 435.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5541164
UniProt (similar protein)
Q82Y41
Tanimoto
0.750
Target protein
VK055_4780

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 435.39 Da
LogP (Crippen) -5.38
H-bond donors 8
H-bond acceptors 14
TPSA 230.21 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 30
Fraction sp³ C 0.75
Formula C₁₆H₂₅N₃O₁₁

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 230.2
  • −1 ≤ LogP ≤ 5 -5.38
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 435.4
  • LogP ≤ 5 -5.38
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 230.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
InChI 
InChI=1S/C16H25N3O11/c17-7-1-2-19(16(27)18-7)14-11(25)10(24)13(6(4-21)28-14)30-15-12(26)9(23)8(22)5(3-20)29-15/h1-2,5-6,8-15,20-26H,3-4H2,(H2,17,18,27)/t5-,6-,8+,9+,10-,11+,12+,13+,14-,15+/m0/s1
InChIKey 
LGJIBMKGSUUSSN-NNUNHHJGSA-N

Provenance

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

Method
LigQ nearest_k
Query
CTN
Homolog
Q82Y41

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_4780.

PDB 12

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)