Ligand profile

572

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00204 — L-threonine 3-dehydrogenase

Via homolog PDB 1pl6 UniProt Q00796 Formula C₁₁H₁₉N₅O₃S
Mol. weight 301.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
572
PDB
1pl6
UniProt (similar protein)
Q00796
Target protein
KP13_00204

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.37 Da
LogP (Crippen) -1.10
H-bond donors 1
H-bond acceptors 6
TPSA 89.87 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 20
Fraction sp³ C 0.64
Formula C₁₁H₁₉N₅O₃S

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 89.9
  • −1 ≤ LogP ≤ 5 -1.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.4
  • LogP ≤ 5 -1.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 89.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO
InChI 
InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3
InChIKey 
XDTHNROWHAAVPJ-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
PDB
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 7

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 50

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

Compound Similarity (Tanimoto)