Ligand profile

ZINC526061700

Virtual-screening candidate from ZINC.

Bound to: KP13_01784 — Prolyl-tRNA synthetase

Via homolog UniProt S8G8I1 Formula C₁₇H₂₀N₂O₃
Tanimoto 0.70
Mol. weight 300.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC526061700
UniProt (similar protein)
S8G8I1
Tanimoto
0.698
Target protein
KP13_01784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.36 Da
LogP (Crippen) 1.91
H-bond donors 1
H-bond acceptors 5
TPSA 72.19 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.47
Formula C₁₇H₂₀N₂O₃

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 72.2
  • −1 ≤ LogP ≤ 5 1.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.4
  • LogP ≤ 5 1.91
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C[C@H]1CCCC[C@@H]1O)Cn1cnc2ccccc2c1=O
InChI 
InChI=1S/C17H20N2O3/c20-13(9-12-5-1-4-8-16(12)21)10-19-11-18-15-7-3-2-6-14(15)17(19)22/h2-3,6-7,11-12,16,21H,1,4-5,8-10H2/t12-,16+/m1/s1
InChIKey 
LKKJXWPGVMLSEV-WBMJQRKESA-N

Provenance

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

Method
LigQ nearest_k
Query
9SF
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)