Ligand profile

PY6

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

Bound to: KP13_04181 — Aspartate aminotransferase

Via homolog PDB 1cq8 UniProt P00509 Formula C₁₄H₂₃N₂O₇P
Mol. weight 362.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PY6
PDB
1cq8
UniProt (similar protein)
P00509
Target protein
KP13_04181

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 362.32 Da
LogP (Crippen) 1.44
H-bond donors 5
H-bond acceptors 6
TPSA 149.21 Ų
Rotatable bonds 10
Aromatic rings 1 / 1
Heavy atoms 24
Fraction sp³ C 0.57
Formula C₁₄H₂₃N₂O₇P

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 149.2
  • −1 ≤ LogP ≤ 5 1.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 362.3
  • LogP ≤ 5 1.44
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 149.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
InChI 
InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1
InChIKey 
NHVFCSUYJRWFNW-LBPRGKRZSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
PDB
Binding sites
PF00155

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_04181.

PDB 38

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

Ligand PDB entry

ChEMBL 1

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)