Ligand profile

ZINC5811924

Virtual-screening candidate from ZINC.

Bound to: KP13_01374 — NADH pyrophosphatase

Via homolog UniProt P32664 Formula C₁₂H₁₆NO₈P
Tanimoto 0.60
Mol. weight 333.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5811924
UniProt (similar protein)
P32664
Tanimoto
0.604
Target protein
KP13_01374

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 333.23 Da
LogP (Crippen) -0.94
H-bond donors 5
H-bond acceptors 6
TPSA 159.54 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.42
Formula C₁₂H₁₆NO₈P

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 159.5
  • −1 ≤ LogP ≤ 5 -0.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 333.2
  • LogP ≤ 5 -0.94
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 159.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1cccc([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChI 
InChI=1S/C12H16NO8P/c13-12(16)7-3-1-2-6(4-7)11-10(15)9(14)8(21-11)5-20-22(17,18)19/h1-4,8-11,14-15H,5H2,(H2,13,16)(H2,17,18,19)/t8-,9+,10+,11-/m0/s1
InChIKey 
QTPHDABYULBTRC-ZDCRXTMVSA-N

Provenance

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

Method
LigQ nearest_k
Query
NMN
Homolog
P32664

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)