Ligand profile

CHEMBL149981

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00204 — L-threonine 3-dehydrogenase

Via homolog UniProt Q00796 Formula C₁₆H₂₂N₆O₂
pchembl 7.40 ~39.8 nM
Mol. weight 330.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL149981
UniProt (similar protein)
Q00796
pchembl
7.400 (~39.8 nM)
Target protein
KP13_00204

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.39 Da
LogP (Crippen) 0.18
H-bond donors 2
H-bond acceptors 8
TPSA 98.50 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.50
Formula C₁₆H₂₂N₆O₂

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 0.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.4
  • LogP ≤ 5 0.18
  • 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](O)c1nccc(N2CCN(c3ccnc(CCO)n3)CC2)n1
InChI 
InChI=1S/C16H22N6O2/c1-12(24)16-18-6-3-15(20-16)22-9-7-21(8-10-22)14-2-5-17-13(19-14)4-11-23/h2-3,5-6,12,23-24H,4,7-11H2,1H3/t12-/m1/s1
InChIKey 
LEJUPFRBBLYLKY-GFCCVEGCSA-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)