Ligand profile

ZINC63856830

Virtual-screening candidate from ZINC.

Bound to: KP13_01784 — Prolyl-tRNA synthetase

Via homolog UniProt S8G8I1 Formula C₁₁H₁₀F₂N₂O₂
Tanimoto 0.56
Mol. weight 240.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC63856830
UniProt (similar protein)
S8G8I1
Tanimoto
0.558
Target protein
KP13_01784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.21 Da
LogP (Crippen) 1.06
H-bond donors 1
H-bond acceptors 4
TPSA 55.12 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.27
Formula C₁₁H₁₀F₂N₂O₂

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 55.1
  • −1 ≤ LogP ≤ 5 1.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.2
  • LogP ≤ 5 1.06
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 55.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c2cc(F)c(F)cc2ncn1CCCO
InChI 
InChI=1S/C11H10F2N2O2/c12-8-4-7-10(5-9(8)13)14-6-15(11(7)17)2-1-3-16/h4-6,16H,1-3H2
InChIKey 
UCFJKBODXYSEOR-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
86U
Homolog
S8G8I1

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_01784.

PDB 10

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

Ligand PDB entry

ChEMBL 21

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)