Ligand profile

TAM

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

Bound to: KP13_31747 — 1,4-alpha-glucan-branching enzyme

Via homolog PDB 6jfj UniProt A0A0C5GWS2 Formula C₇H₁₇NO₃
Mol. weight 163.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TAM
PDB
6jfj
UniProt (similar protein)
A0A0C5GWS2
Target protein
KP13_31747

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 163.22 Da
LogP (Crippen) -1.17
H-bond donors 4
H-bond acceptors 4
TPSA 86.71 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 1.00
Formula C₇H₁₇NO₃

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 86.7
  • −1 ≤ LogP ≤ 5 -1.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 163.2
  • LogP ≤ 5 -1.17
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 86.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CO)C(CCO)(CCO)N
InChI 
InChI=1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2
InChIKey 
GKODZWOPPOTFGA-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
PF02922' 'PF21653

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_31747.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 41

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

Compound Similarity (Tanimoto)