Ligand profile

CHEMBL4166601

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00039 — Putative permease

Via homolog UniProt G5EB00 Formula C₁₈H₁₅N₅
Mol. weight 301.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4166601
UniProt (similar protein)
G5EB00
Target protein
KP13_00039

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.35 Da
LogP (Crippen) 3.63
H-bond donors 2
H-bond acceptors 4
TPSA 66.49 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 23
Fraction sp³ C 0.06
Formula C₁₈H₁₅N₅

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 66.5
  • −1 ≤ LogP ≤ 5 3.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.4
  • LogP ≤ 5 3.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(CNc2nccc3[nH]c(-c4ccncc4)nc23)cc1
InChI 
InChI=1S/C18H15N5/c1-2-4-13(5-3-1)12-21-18-16-15(8-11-20-18)22-17(23-16)14-6-9-19-10-7-14/h1-11H,12H2,(H,20,21)(H,22,23)
InChIKey 
BEPDCWJHGWZSMY-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)