Ligand profile

ZINC725327041

Virtual-screening candidate from ZINC.

Bound to: VK055_0519 — adenosine deaminase

Via homolog UniProt P56658 Formula C₁₁H₁₃FN₄O₃
Tanimoto 0.82
Mol. weight 268.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC725327041
UniProt (similar protein)
P56658
Tanimoto
0.822
Target protein
VK055_0519

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 268.25 Da
LogP (Crippen) -0.40
H-bond donors 3
H-bond acceptors 7
TPSA 106.42 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.45
Formula C₁₁H₁₃FN₄O₃

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 106.4
  • −1 ≤ LogP ≤ 5 -0.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 268.2
  • LogP ≤ 5 -0.40
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 106.4
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]1F
InChI 
InChI=1S/C11H13FN4O3/c12-7-9(18)6(3-17)19-11(7)16-4-15-8-5(13)1-2-14-10(8)16/h1-2,4,6-7,9,11,17-18H,3H2,(H2,13,14)/t6-,7+,9-,11-/m1/s1
InChIKey 
UPJQPFNJFRUERA-YRCORFKGSA-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)