Ligand profile

6OD

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

Bound to: KP13_02494 — 5-carboxymethyl-2-hydroxymuconate semialdehyde dehydrogenase

Via homolog PDB 4i25 UniProt Q83V33 Formula C₆H₇NO₃
Mol. weight 141.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6OD
PDB
4i25
UniProt (similar protein)
Q83V33
Target protein
KP13_02494

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 141.13 Da
LogP (Crippen) -0.33
H-bond donors 2
H-bond acceptors 3
TPSA 80.39 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 10
Fraction sp³ C 0.00
Formula C₆H₇NO₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 80.4
  • −1 ≤ LogP ≤ 5 -0.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 141.1
  • LogP ≤ 5 -0.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 80.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(=C/C=O)\C=C(/C(=O)O)\N
InChI 
InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1+,5-3+
InChIKey 
QCGTZPZKJPTAEP-NRNIAZNESA-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
PF00171

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_02494.

PDB 14

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

Ligand PDB entry

ChEMBL 100

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)