Ligand profile

CHEMBL358327

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00204 — L-threonine 3-dehydrogenase

Via homolog UniProt Q00796 Formula C₁₈H₁₉N₅O
pchembl 6.82 ~151.4 nM
Mol. weight 321.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL358327
UniProt (similar protein)
Q00796
pchembl
6.820 (~151.4 nM)
Target protein
KP13_00204

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 321.38 Da
LogP (Crippen) 1.84
H-bond donors 1
H-bond acceptors 6
TPSA 65.38 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 24
Fraction sp³ C 0.28
Formula C₁₈H₁₉N₅O

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 65.4
  • −1 ≤ LogP ≤ 5 1.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 321.4
  • LogP ≤ 5 1.84
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 65.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCc1nccc(N2CCN(c3nccc4ccccc34)CC2)n1
InChI 
InChI=1S/C18H19N5O/c24-13-16-19-8-6-17(21-16)22-9-11-23(12-10-22)18-15-4-2-1-3-14(15)5-7-20-18/h1-8,24H,9-13H2
InChIKey 
IQCFOZXJRKINGO-UHFFFAOYSA-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
PF00107' 'PF08240

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_00204.

PDB 8

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)