Ligand profile

ZINC2086889802

Virtual-screening candidate from ZINC.

Bound to: KP13_00204 — L-threonine 3-dehydrogenase

Via homolog UniProt Q00796 Formula C₁₈H₂₁N₅S
Tanimoto 0.67
Mol. weight 339.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2086889802
UniProt (similar protein)
Q00796
Tanimoto
0.673
Target protein
KP13_00204

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 339.47 Da
LogP (Crippen) 3.54
H-bond donors 0
H-bond acceptors 6
TPSA 45.15 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 24
Fraction sp³ C 0.39
Formula C₁₈H₂₁N₅S

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 45.2
  • −1 ≤ LogP ≤ 5 3.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 339.5
  • LogP ≤ 5 3.54
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 45.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1nccc(N2CCN(c3nsc4ccccc34)CC2)n1
InChI 
InChI=1S/C18H21N5S/c1-13(2)17-19-8-7-16(20-17)22-9-11-23(12-10-22)18-14-5-3-4-6-15(14)24-21-18/h3-8,13H,9-12H2,1-2H3
InChIKey 
JJXSEEDNKMKEPJ-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
CHEMBL146805
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)