Ligand profile

MLI

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

Bound to: HT085_RS00130 — amino-acid N-acetyltransferase

Via homolog PDB 3zzh UniProt Q01217 Formula C₃H₂O₄²⁻
Mol. weight 102.04 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MLI
PDB
3zzh
UniProt (similar protein)
Q01217
Target protein
HT085_RS00130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 102.04 Da
LogP (Crippen) -3.12
H-bond donors 0
H-bond acceptors 4
TPSA 80.26 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 7
Fraction sp³ C 0.33
Formula C₃H₂O₄²⁻

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 80.3
  • −1 ≤ LogP ≤ 5 -3.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 102.0
  • LogP ≤ 5 -3.12
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 80.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C(=O)[O-])C(=O)[O-]
InChI 
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
InChIKey 
OFOBLEOULBTSOW-UHFFFAOYSA-L

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
PF00696

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_RS00130.

PDB 19

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)