Ligand profile

NNV

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

Bound to: KP13_31991 — pyridoxamine 5'-phosphate oxidase

Via homolog PDB 4hmt UniProt Q51793 Formula C₁₄H₁₄N₂O₄
Mol. weight 274.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NNV
PDB
4hmt
UniProt (similar protein)
Q51793
Target protein
KP13_31991

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.28 Da
LogP (Crippen) 0.93
H-bond donors 3
H-bond acceptors 4
TPSA 98.99 Ų
Rotatable bonds 2
Aromatic rings 0 / 3
Heavy atoms 20
Fraction sp³ C 0.36
Formula C₁₄H₁₄N₂O₄

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 99.0
  • −1 ≤ LogP ≤ 5 0.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.3
  • LogP ≤ 5 0.93
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 99.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1C=CC2=NC3=C(C=CC[C@H]3C(=O)O)NC2[C@@H]1C(=O)O
InChI 
InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-2,5-8,11,16H,3-4H2,(H,17,18)(H,19,20)/t7-,8-,11?/m1/s1
InChIKey 
FXTPBWZKMDQSSJ-KQUALDNSSA-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
PF01243' 'PF10590

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_31991.

PDB 1

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

Ligand PDB entry