Ligand profile

G01

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

Bound to: KP13_32221 — D-aminoacylase

Via homolog PDB 3giq UniProt A0A0H3LXD5 Formula C₆H₁₂NO₆P
Mol. weight 225.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
G01
PDB
3giq
UniProt (similar protein)
A0A0H3LXD5
Target protein
KP13_32221

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.14 Da
LogP (Crippen) -0.29
H-bond donors 4
H-bond acceptors 3
TPSA 123.93 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.67
Formula C₆H₁₂NO₆P

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 123.9
  • −1 ≤ LogP ≤ 5 -0.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.1
  • LogP ≤ 5 -0.29
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 123.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[P@](=O)(N[C@H](CCC(=O)O)C(=O)O)O
InChI 
InChI=1S/C6H12NO6P/c1-14(12,13)7-4(6(10)11)2-3-5(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H2,7,12,13)/t4-/m1/s1
InChIKey 
XVXVUGZUKCQIOK-SCSAIBSYSA-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
PF07969

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_32221.

PDB 1

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

Ligand PDB entry

ZINC 8

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

Compound Similarity (Tanimoto)