Ligand profile

CHEMBL422884

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03130 — Dihydropteroate synthase type-1

Via homolog UniProt P0AC13 Formula C₁₃H₁₄ClN₅O₃
pchembl 6.00 ~1.0 µM
Mol. weight 323.74 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL422884
UniProt (similar protein)
P0AC13
pchembl
6.000 (~1.0 µM)
Target protein
KP13_03130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 323.74 Da
LogP (Crippen) 2.70
H-bond donors 3
H-bond acceptors 8
TPSA 122.72 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.23
Formula C₁₃H₁₄ClN₅O₃

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 122.7
  • −1 ≤ LogP ≤ 5 2.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 323.7
  • LogP ≤ 5 2.70
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 122.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(O)c(N=O)c(NCCCOc2ccc(Cl)cc2)n1
InChI 
InChI=1S/C13H14ClN5O3/c14-8-2-4-9(5-3-8)22-7-1-6-16-11-10(19-21)12(20)18-13(15)17-11/h2-5H,1,6-7H2,(H4,15,16,17,18,20)
InChIKey 
XCESJZUKJHCVCE-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_03130.

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)