Ligand profile

ZINC5739636

Virtual-screening candidate from ZINC.

Bound to: KP13_01784 — Prolyl-tRNA synthetase

Via homolog UniProt S8G8I1 Formula C₁₇H₂₃N₃O₂
Tanimoto 0.59
Mol. weight 301.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5739636
UniProt (similar protein)
S8G8I1
Tanimoto
0.586
Target protein
KP13_01784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.39 Da
LogP (Crippen) 1.68
H-bond donors 2
H-bond acceptors 5
TPSA 67.15 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.53
Formula C₁₇H₂₃N₃O₂

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 67.2
  • −1 ≤ LogP ≤ 5 1.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.4
  • LogP ≤ 5 1.68
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 67.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c2ccccc2ncn1C[C@@H](O)CNC1CCCCC1
InChI 
InChI=1S/C17H23N3O2/c21-14(10-18-13-6-2-1-3-7-13)11-20-12-19-16-9-5-4-8-15(16)17(20)22/h4-5,8-9,12-14,18,21H,1-3,6-7,10-11H2/t14-/m0/s1
InChIKey 
YDFBBHILAVADKU-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
873
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)