Ligand profile

X16

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01784 — Prolyl-tRNA synthetase

Via homolog UniProt Q8ZDW5 Formula C₁₉H₂₁N₅O₄S
pchembl 8.03 ~9.3 nM
Mol. weight 415.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
X16
UniProt (similar protein)
Q8ZDW5
pchembl
8.030 (~9.3 nM)
Target protein
KP13_01784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.48 Da
LogP (Crippen) 0.70
H-bond donors 4
H-bond acceptors 8
TPSA 161.29 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.21
Formula C₁₉H₂₁N₅O₄S

Drug-likeness

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

Permeability proxy Check

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 161.3
  • −1 ≤ LogP ≤ 5 0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 415.5
  • LogP ≤ 5 0.70
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 161.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)[C@H]([C@@H](C)O)N
InChI 
InChI=1S/C19H21N5O4S/c1-10(25)17(20)19(26)24-29(27,28)14-5-3-4-12(8-14)13-6-7-15-16(9-13)22-11(2)23-18(15)21/h3-10,17,25H,20H2,1-2H3,(H,24,26)(H2,21,22,23)/t10-,17+/m1/s1
InChIKey 
CTJLRNBGVURJQO-QGHHPUGFSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
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 10

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

Ligand PDB entry

ChEMBL 20

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)