Ligand profile

ZINC16051807

Virtual-screening candidate from ZINC.

Bound to: KP13_01428 — Queuine tRNA-ribosyltransferase

Via homolog UniProt P28720 Formula C₉H₇N₅O
Tanimoto 0.60
Mol. weight 201.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16051807
UniProt (similar protein)
P28720
Tanimoto
0.600
Target protein
KP13_01428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 201.19 Da
LogP (Crippen) 0.38
H-bond donors 3
H-bond acceptors 4
TPSA 100.45 Ų
Rotatable bonds 0
Aromatic rings 3 / 3
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₉H₇N₅O

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 100.4
  • −1 ≤ LogP ≤ 5 0.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.2
  • LogP ≤ 5 0.38
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 100.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2cc3nc[nH]c3cc2c(=O)[nH]1
InChI 
InChI=1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)
InChIKey 
VQSMWFVKBKMHTO-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
S60
Homolog
P28720

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01428.

PDB 61

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

Ligand PDB entry

ChEMBL 5

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)