Ligand profile

ZINC2114966

Virtual-screening candidate from ZINC.

Bound to: KP13_05467 — Diaminobutyrate--2-oxoglutarate aminotransferase

Via homolog UniProt P22256 Formula C₁₂H₁₇N₂O₇P
Tanimoto 0.52
Mol. weight 332.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2114966
UniProt (similar protein)
P22256
Tanimoto
0.519
Target protein
KP13_05467

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.25 Da
LogP (Crippen) 0.99
H-bond donors 4
H-bond acceptors 6
TPSA 149.54 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 22
Fraction sp³ C 0.42
Formula C₁₂H₁₇N₂O₇P

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 149.5
  • −1 ≤ LogP ≤ 5 0.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.2
  • LogP ≤ 5 0.99
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 149.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC(=O)O)c1O
InChI 
InChI=1S/C12H17N2O7P/c1-8-12(17)10(6-13-4-2-3-11(15)16)9(5-14-8)7-21-22(18,19)20/h5-6,17H,2-4,7H2,1H3,(H,15,16)(H2,18,19,20)/b13-6+
InChIKey 
SIJAQASGWDIPNC-AWNIVKPZSA-N

Provenance

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

Method
LigQ nearest_k
Query
PMP
Homolog
P22256

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_05467.

PDB 8

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

Ligand PDB entry

ZINC 34

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)