Ligand profile

CHEMBL347716

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00204 — L-threonine 3-dehydrogenase

Via homolog UniProt Q00796 Formula C₁₇H₂₄N₆O₂
pchembl 7.92 ~12.0 nM
Mol. weight 344.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL347716
UniProt (similar protein)
Q00796
pchembl
7.920 (~12.0 nM)
Target protein
KP13_00204

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.42 Da
LogP (Crippen) 0.57
H-bond donors 2
H-bond acceptors 8
TPSA 98.50 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.53
Formula C₁₇H₂₄N₆O₂

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 98.5
  • −1 ≤ LogP ≤ 5 0.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.4
  • LogP ≤ 5 0.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 98.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1CN(c2ccnc(CCO)n2)CCN1c1ccnc([C@@H](C)O)n1
InChI 
InChI=1S/C17H24N6O2/c1-12-11-22(15-3-6-18-14(20-15)5-10-24)8-9-23(12)16-4-7-19-17(21-16)13(2)25/h3-4,6-7,12-13,24-25H,5,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKey 
MLHXTNONAIYIRS-CHWSQXEVSA-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)