Ligand profile

ZINC12502185

Virtual-screening candidate from ZINC.

Bound to: KP13_01374 — NADH pyrophosphatase

Via homolog UniProt Q9CA40 Formula C₁₀H₁₃N₅O₅
Tanimoto 0.67
Mol. weight 283.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12502185
UniProt (similar protein)
Q9CA40
Tanimoto
0.667
Target protein
KP13_01374

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.24 Da
LogP (Crippen) -2.36
H-bond donors 5
H-bond acceptors 8
TPSA 159.25 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.50
Formula C₁₀H₁₃N₅O₅

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 159.2
  • −1 ≤ LogP ≤ 5 -2.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.2
  • LogP ≤ 5 -2.36
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 159.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c([nH]c(=O)n2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChI 
InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5-/m0/s1
InChIKey 
HCAJQHYUCKICQH-LMVFSUKVSA-N

Provenance

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

Method
LigQ nearest_k
Query
8DG
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)