Ligand profile

PRH

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0519 — adenosine deaminase

Via homolog PDB 1a4m UniProt P03958 Formula C₁₀H₁₅N₄O₅⁺
Mol. weight 271.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PRH
PDB
1a4m
UniProt (similar protein)
P03958
Target protein
VK055_0519

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.25 Da
LogP (Crippen) -2.83
H-bond donors 5
H-bond acceptors 8
TPSA 133.61 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 19
Fraction sp³ C 0.60
Formula C₁₀H₁₅N₄O₅⁺

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 133.6
  • −1 ≤ LogP ≤ 5 -2.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.3
  • LogP ≤ 5 -2.83
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 133.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CN[C@H]2O
InChI 
InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+1/t4-,6-,7-,9+,10-/m1/s1
InChIKey 
WGRXVKRHIMUTPD-YOHZANMFSA-O

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00962

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 11

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)