Ligand profile

86X

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01784 — Prolyl-tRNA synthetase

Via homolog PDB 5xii UniProt S8G8I1 Formula C₁₆H₁₇ClFN₃O₂
Mol. weight 337.78 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
86X
PDB
5xii
UniProt (similar protein)
S8G8I1
Target protein
KP13_01784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.78 Da
LogP (Crippen) 2.29
H-bond donors 1
H-bond acceptors 5
TPSA 63.99 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.44
Formula C₁₆H₁₇ClFN₃O₂

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 64.0
  • −1 ≤ LogP ≤ 5 2.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 337.8
  • LogP ≤ 5 2.29
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 64.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c2c(cc(c1Cl)F)N=CN(C2=O)CCC[C@@H]3C(=O)CCCN3
InChI 
InChI=1S/C16H17ClFN3O2/c17-11-7-10-14(8-12(11)18)20-9-21(16(10)23)6-2-3-13-15(22)4-1-5-19-13/h7-9,13,19H,1-6H2/t13-/m1/s1
InChIKey 
AAHVYVICLLIXKC-CYBMUJFWSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00587

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 9

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)