Ligand profile

ZINC17877630

Virtual-screening candidate from ZINC.

Bound to: KP13_09841 — ADP compounds hydrolase nudE

Via homolog UniProt Q9UKK9 Formula C₁₀H₁₀N₂O₃
Tanimoto 1.00
Mol. weight 206.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17877630
UniProt (similar protein)
Q9UKK9
Tanimoto
1.000
Target protein
KP13_09841

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.20 Da
LogP (Crippen) 0.94
H-bond donors 1
H-bond acceptors 4
TPSA 64.21 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.20
Formula C₁₀H₁₀N₂O₃

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 64.2
  • −1 ≤ LogP ≤ 5 0.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.2
  • LogP ≤ 5 0.94
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 64.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2cn[nH]c(=O)c2c1OC
InChI 
InChI=1S/C10H10N2O3/c1-14-7-4-3-6-5-11-12-10(13)8(6)9(7)15-2/h3-5H,1-2H3,(H,12,13)
InChIKey 
RMKSXDYWMIAVBW-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
K3V
Homolog
Q9UKK9

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_09841.

PDB 54

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

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)