Ligand profile

KE4

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

Bound to: HT085_RS00200 — glutamate-1-semialdehyde 2,1-aminomutase

Via homolog PDB 2hp2 UniProt P24630 Formula C₁₃H₂₂N₃O₇P
Mol. weight 363.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KE4
PDB
2hp2
UniProt (similar protein)
P24630
Target protein
HT085_RS00200

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 363.31 Da
LogP (Crippen) -0.01
H-bond donors 6
H-bond acceptors 7
TPSA 175.23 Ų
Rotatable bonds 10
Aromatic rings 1 / 1
Heavy atoms 24
Fraction sp³ C 0.54
Formula C₁₃H₂₂N₃O₇P

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 175.2
  • −1 ≤ LogP ≤ 5 -0.01
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 363.3
  • LogP ≤ 5 -0.01
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 175.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)O)CN)O
InChI 
InChI=1S/C13H22N3O7P/c1-8-13(19)11(6-16-10(4-14)2-3-12(17)18)9(5-15-8)7-23-24(20,21)22/h5,10,16,19H,2-4,6-7,14H2,1H3,(H,17,18)(H2,20,21,22)
InChIKey 
WQZRTAINNZJAQI-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
PF00202

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00200.

PDB 5

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)