Ligand profile

CHEMBL4170020

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00039 — Putative permease

Via homolog UniProt G5EB00 Formula C₁₉H₁₆N₄O
Mol. weight 316.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4170020
UniProt (similar protein)
G5EB00
Target protein
KP13_00039

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 316.36 Da
LogP (Crippen) 3.94
H-bond donors 3
H-bond acceptors 4
TPSA 73.83 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 24
Fraction sp³ C 0.05
Formula C₁₉H₁₆N₄O

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 73.8
  • −1 ≤ LogP ≤ 5 3.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 316.4
  • LogP ≤ 5 3.94
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 73.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccccc1-c1nc2c(NCc3ccccc3)nccc2[nH]1
InChI 
InChI=1S/C19H16N4O/c24-16-9-5-4-8-14(16)18-22-15-10-11-20-19(17(15)23-18)21-12-13-6-2-1-3-7-13/h1-11,24H,12H2,(H,20,21)(H,22,23)
InChIKey 
PTWQHAQYIQARDM-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
Activity
Active
Binding sites
PF00860

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_00039.

ChEMBL 3

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

Compound Potency (pchembl)

ZINC 6

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

Compound Similarity (Tanimoto)