Ligand profile

CHEMBL159048

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03124 — Dihydropteroate synthase type-1

Via homolog UniProt P0AC13 Formula C₁₃H₁₄N₆O₅
pchembl 6.00 ~1.0 µM
Mol. weight 334.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL159048
UniProt (similar protein)
P0AC13
pchembl
6.000 (~1.0 µM)
Target protein
KP13_03124

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.29 Da
LogP (Crippen) 1.95
H-bond donors 3
H-bond acceptors 10
TPSA 165.86 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.23
Formula C₁₃H₁₄N₆O₅

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 165.9
  • −1 ≤ LogP ≤ 5 1.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.3
  • LogP ≤ 5 1.95
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 165.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(O)c(N=O)c(NCCCOc2ccc([N+](=O)[O-])cc2)n1
InChI 
InChI=1S/C13H14N6O5/c14-13-16-11(10(18-21)12(20)17-13)15-6-1-7-24-9-4-2-8(3-5-9)19(22)23/h2-5H,1,6-7H2,(H4,14,15,16,17,20)
InChIKey 
BNCPMPMXSHXOQK-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
PF00809

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_03124.

PDB 47

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

Ligand PDB entry

ChEMBL 25

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)