Ligand profile

CHEMBL532464

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_15122 — Arabinose-proton symporter

Via homolog UniProt P11166 Formula C₁₈H₁₅N₅O₂
pchembl 6.69 ~204.2 nM
Mol. weight 333.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL532464
UniProt (similar protein)
P11166
pchembl
6.690 (~204.2 nM)
Target protein
KP13_15122

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 333.35 Da
LogP (Crippen) 2.53
H-bond donors 2
H-bond acceptors 7
TPSA 101.21 Ų
Rotatable bonds 2
Aromatic rings 4 / 5
Heavy atoms 25
Fraction sp³ C 0.11
Formula C₁₈H₁₅N₅O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 101.2
  • −1 ≤ LogP ≤ 5 2.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 333.4
  • LogP ≤ 5 2.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 101.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3c(c2)OCO3)n1
InChI 
InChI=1S/C18H15N5O2/c19-17-16-11-5-6-23(13(11)3-2-12(16)21-18(20)22-17)8-10-1-4-14-15(7-10)25-9-24-14/h1-7H,8-9H2,(H4,19,20,21,22)
InChIKey 
QDGPJDFXLIQWGU-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
PF00083

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_15122.

PDB 4

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

Ligand PDB entry

ChEMBL 99

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)