Ligand profile

ZINC1597526081

Virtual-screening candidate from ZINC.

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog UniProt P28720 Formula C₁₆H₁₈N₂O₂
Tanimoto 0.58
Mol. weight 270.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1597526081
UniProt (similar protein)
P28720
Tanimoto
0.579
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.33 Da
LogP (Crippen) 2.98
H-bond donors 1
H-bond acceptors 3
TPSA 53.43 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.25
Formula C₁₆H₁₈N₂O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 53.4
  • −1 ≤ LogP ≤ 5 2.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.3
  • LogP ≤ 5 2.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 53.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ccc(CN(C)c2ccc(C(=O)O)cn2)cc1
InChI 
InChI=1S/C16H18N2O2/c1-3-12-4-6-13(7-5-12)11-18(2)15-9-8-14(10-17-15)16(19)20/h4-10H,3,11H2,1-2H3,(H,19,20)
InChIKey 
JISSGJDTCAYAMY-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
46L
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_02055.

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)