Ligand profile

ZINC5250139

Virtual-screening candidate from ZINC.

Bound to: VK055_5040 — 1-(5-phosphoribosyl)-5-[(5- phosphoribosylamino)methylideneamino]imidazole-4- carboxamide isomerase

Via homolog UniProt P16250 Formula C₁₀H₁₄N₅O₇P
Tanimoto 0.61
Mol. weight 347.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5250139
UniProt (similar protein)
P16250
Tanimoto
0.607
Target protein
VK055_5040

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 347.22 Da
LogP (Crippen) -1.91
H-bond donors 5
H-bond acceptors 10
TPSA 186.07 Ų
Rotatable bonds 4
Aromatic rings 0 / 3
Heavy atoms 23
Fraction sp³ C 0.50
Formula C₁₀H₁₄N₅O₇P

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 186.1
  • −1 ≤ LogP ≤ 5 -1.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 347.2
  • LogP ≤ 5 -1.91
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 186.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c2ncnc1-2
InChI 
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-5)15(3-14-8)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1,11H2,(H2,18,19,20)/t4-,6+,7-,10+/m0/s1
InChIKey 
YXKYJBZIZFOEPY-PERBPWGJSA-N

Provenance

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

Method
LigQ nearest_k
Query
AMZ
Homolog
P16250

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_5040.

PDB 6

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)