Ligand profile

ZINC71404870

Virtual-screening candidate from ZINC.

Bound to: KP13_01374 — NADH pyrophosphatase

Via homolog UniProt Q9CA40 Formula C₁₂H₂₃O₂P
Tanimoto 0.66
Mol. weight 230.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71404870
UniProt (similar protein)
Q9CA40
Tanimoto
0.657
Target protein
KP13_01374

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.29 Da
LogP (Crippen) 4.23
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.67
Formula C₁₂H₂₃O₂P

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 26.3
  • −1 ≤ LogP ≤ 5 4.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.3
  • LogP ≤ 5 4.23
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)=CCC/C(C)=C/COP(C)(C)=O
InChI 
InChI=1S/C12H23O2P/c1-11(2)7-6-8-12(3)9-10-14-15(4,5)13/h7,9H,6,8,10H2,1-5H3/b12-9+
InChIKey 
WXLGTMXMJLIEOL-FMIVXFBMSA-N

Provenance

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

Method
LigQ nearest_k
Query
GPP
Homolog
Q9CA40

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_01374.

PDB 7

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)