Ligand profile

ZINC36272175

Virtual-screening candidate from ZINC.

Bound to: VK055_0519 — adenosine deaminase

Via homolog UniProt P56658 Formula C₁₁H₁₄N₄O₄
Tanimoto 1.00
Mol. weight 266.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36272175
UniProt (similar protein)
P56658
Tanimoto
1.000
Target protein
VK055_0519

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 266.26 Da
LogP (Crippen) -1.38
H-bond donors 4
H-bond acceptors 8
TPSA 126.65 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.45
Formula C₁₁H₁₄N₄O₄

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 126.7
  • −1 ≤ LogP ≤ 5 -1.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 266.3
  • LogP ≤ 5 -1.38
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 126.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11+/m1/s1
InChIKey 
NVUDDRWKCUAERS-AAQQEJRNSA-N

Provenance

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

Method
LigQ nearest_k
Query
1DA
Homolog
P56658

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_0519.

PDB 12

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

Ligand PDB entry

ChEMBL 100

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)