Ligand profile

ZINC54551823

Virtual-screening candidate from ZINC.

Bound to: KP13_00204 — L-threonine 3-dehydrogenase

Via homolog UniProt Q00796 Formula C₁₆H₁₆N₄O
Tanimoto 0.64
Mol. weight 280.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC54551823
UniProt (similar protein)
Q00796
Tanimoto
0.644
Target protein
KP13_00204

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.33 Da
LogP (Crippen) 2.55
H-bond donors 0
H-bond acceptors 5
TPSA 45.40 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 21
Fraction sp³ C 0.25
Formula C₁₆H₁₆N₄O

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 45.4
  • −1 ≤ LogP ≤ 5 2.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.3
  • LogP ≤ 5 2.55
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 45.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1
InChI 
InChI=1S/C16H16N4O/c1-2-6-14-13(5-1)18-16(21-14)20-11-9-19(10-12-20)15-7-3-4-8-17-15/h1-8H,9-12H2
InChIKey 
SUCZGRSGFMGTLC-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL148647
Homolog
Q00796

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 21

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)