Ligand profile

CHEMBL148935

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00204 — L-threonine 3-dehydrogenase

Via homolog UniProt Q00796 Formula C₁₂H₁₃Cl₂N₇O
pchembl 6.31 ~489.8 nM
Mol. weight 342.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL148935
UniProt (similar protein)
Q00796
pchembl
6.310 (~489.8 nM)
Target protein
KP13_00204

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.19 Da
LogP (Crippen) 0.79
H-bond donors 1
H-bond acceptors 8
TPSA 91.16 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.42
Formula C₁₂H₁₃Cl₂N₇O

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 91.2
  • −1 ≤ LogP ≤ 5 0.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.2
  • LogP ≤ 5 0.79
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 91.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCc1nccc(N2CCN(c3nc(Cl)nc(Cl)n3)CC2)n1
InChI 
InChI=1S/C12H13Cl2N7O/c13-10-17-11(14)19-12(18-10)21-5-3-20(4-6-21)9-1-2-15-8(7-22)16-9/h1-2,22H,3-7H2
InChIKey 
ABOAIPXNJBOFBA-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)