Ligand profile

MMM

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

Bound to: KP13_05515 — Aminotransferase, class V domain-containing protein

Via homolog PDB 2yri UniProt Q5SLX0 Formula C₁₂H₁₇N₂O₈P
Mol. weight 348.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MMM
PDB
2yri
UniProt (similar protein)
Q5SLX0
Target protein
KP13_05515

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 348.25 Da
LogP (Crippen) -0.04
H-bond donors 5
H-bond acceptors 7
TPSA 169.77 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 23
Fraction sp³ C 0.42
Formula C₁₂H₁₇N₂O₈P

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 169.8
  • −1 ≤ LogP ≤ 5 -0.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 348.2
  • LogP ≤ 5 -0.04
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 169.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@](C)(CO)C(=O)O)O
InChI 
InChI=1S/C12H17N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)(H2,19,20,21)/b14-4+/t12-/m0/s1
InChIKey 
ASXDVUDIJQGHKR-DRRTZOGYSA-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
PF00266

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_05515.

PDB 6

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

Ligand PDB entry

ChEMBL 20

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)