Ligand profile

K31

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

Bound to: KP13_09841 — ADP compounds hydrolase nudE

Via homolog PDB 5qk0 UniProt Q9UKK9 Formula C₁₁H₁₃N₃
Mol. weight 187.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
K31
PDB
5qk0
UniProt (similar protein)
Q9UKK9
Target protein
KP13_09841

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 187.25 Da
LogP (Crippen) 2.28
H-bond donors 2
H-bond acceptors 2
TPSA 54.70 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.18
Formula C₁₁H₁₃N₃

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 54.7
  • −1 ≤ LogP ≤ 5 2.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 187.2
  • LogP ≤ 5 2.28
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 54.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(n[nH]1)C)c2ccccc2N
InChI 
InChI=1S/C11H13N3/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12/h3-6H,12H2,1-2H3,(H,13,14)
InChIKey 
JYOXGDPYEUEAFQ-UHFFFAOYSA-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
PF00293

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 53

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 50

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

Compound Similarity (Tanimoto)