Ligand profile

CHEMBL5549952

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_09841 — ADP compounds hydrolase nudE

Via homolog UniProt Q9UKK9 Formula C₁₈H₁₅N₅O
pchembl 6.31 ~489.8 nM
Mol. weight 317.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5549952
UniProt (similar protein)
Q9UKK9
pchembl
6.310 (~489.8 nM)
Target protein
KP13_09841

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 317.35 Da
LogP (Crippen) 3.40
H-bond donors 1
H-bond acceptors 6
TPSA 78.85 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 24
Fraction sp³ C 0.06
Formula C₁₈H₁₅N₅O

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 78.9
  • −1 ≤ LogP ≤ 5 3.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 317.4
  • LogP ≤ 5 3.40
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 78.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChI 
InChI=1S/C18H15N5O/c1-23-18-15(17(19)20-11-21-18)16(22-23)12-7-9-14(10-8-12)24-13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20,21)
InChIKey 
GMSABXWDTDDUPQ-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
ChEMBL
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 54

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

Ligand PDB entry

ChEMBL 4

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)