Ligand profile

TTN

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

Bound to: KP13_04549 — NAD-dependent malic enzyme

Via homolog PDB 1o0s UniProt P27443 Formula C₃H₂O₅²⁻
Mol. weight 118.04 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TTN
PDB
1o0s
UniProt (similar protein)
P27443
Target protein
KP13_04549

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 118.04 Da
LogP (Crippen) -4.15
H-bond donors 1
H-bond acceptors 5
TPSA 100.49 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 8
Fraction sp³ C 0.33
Formula C₃H₂O₅²⁻

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 100.5
  • −1 ≤ LogP ≤ 5 -4.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 118.0
  • LogP ≤ 5 -4.15
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 100.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C(=O)[O-])(C(=O)[O-])O
InChI 
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2
InChIKey 
ROBFUDYVXSDBQM-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
PF00390

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_04549.

PDB 12

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

Ligand PDB entry

ChEMBL 2

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)