Ligand profile

CHEMBL148822

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00204 — L-threonine 3-dehydrogenase

Via homolog UniProt Q00796 Formula C₁₇H₁₈N₆O
pchembl 6.05 ~891.3 nM
Mol. weight 322.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL148822
UniProt (similar protein)
Q00796
pchembl
6.050 (~891.3 nM)
Target protein
KP13_00204

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 322.37 Da
LogP (Crippen) 1.24
H-bond donors 1
H-bond acceptors 7
TPSA 78.27 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 24
Fraction sp³ C 0.29
Formula C₁₇H₁₈N₆O

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 78.3
  • −1 ≤ LogP ≤ 5 1.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 322.4
  • LogP ≤ 5 1.24
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 78.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCc1nccc(N2CCN(c3ncnc4ccccc34)CC2)n1
InChI 
InChI=1S/C17H18N6O/c24-11-15-18-6-5-16(21-15)22-7-9-23(10-8-22)17-13-3-1-2-4-14(13)19-12-20-17/h1-6,12,24H,7-11H2
InChIKey 
JSBUGUHXQOIJTL-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)