Ligand profile

RES

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

Bound to: KP13_02801 — 3,4-dihydroxy-2-butanone 4-phosphate synthase

Via homolog PDB 4p6c UniProt Q9KKP2 Formula C₄H₁₀NO₈P
Mol. weight 231.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
RES
PDB
4p6c
UniProt (similar protein)
Q9KKP2
Target protein
KP13_02801

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.10 Da
LogP (Crippen) -2.68
H-bond donors 6
H-bond acceptors 6
TPSA 156.55 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.75
Formula C₄H₁₀NO₈P

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 156.5
  • −1 ≤ LogP ≤ 5 -2.68
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 231.1
  • LogP ≤ 5 -2.68
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 156.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@H]([C@H](C(=O)NO)O)O)OP(=O)(O)O
InChI 
InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1
InChIKey 
JJQQOJRGUHNREK-PWNYCUMCSA-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
PF00926

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_02801.

PDB 2

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)