Ligand profile

POI

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

Bound to: KP13_02854 — Putrescine aminotransferase

Via homolog PDB 1wkg UniProt Q5SHH5 Formula C₁₅H₂₄N₃O₈P
Mol. weight 405.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
POI
PDB
1wkg
UniProt (similar protein)
Q5SHH5
Target protein
KP13_02854

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 405.34 Da
LogP (Crippen) 0.16
H-bond donors 6
H-bond acceptors 7
TPSA 178.31 Ų
Rotatable bonds 11
Aromatic rings 1 / 1
Heavy atoms 27
Fraction sp³ C 0.53
Formula C₁₅H₂₄N₃O₈P

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 178.3
  • −1 ≤ LogP ≤ 5 0.16
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 405.3
  • LogP ≤ 5 0.16
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 178.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c(cn1)COP(=O)(O)O)CNCCC[C@@H](C(=O)O)NC(=O)C)O
InChI 
InChI=1S/C15H24N3O8P/c1-9-14(20)12(11(6-17-9)8-26-27(23,24)25)7-16-5-3-4-13(15(21)22)18-10(2)19/h6,13,16,20H,3-5,7-8H2,1-2H3,(H,18,19)(H,21,22)(H2,23,24,25)/t13-/m0/s1
InChIKey 
QIZZUQLTAZUUFQ-ZDUSSCGKSA-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
PF00202

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_02854.

PDB 12

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

Ligand PDB entry

ChEMBL 4

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)