Ligand profile

CHEMBL1200321

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03124 — Dihydropteroate synthase type-1

Via homolog UniProt P0AC13 Formula C₁₅H₂₄N₄O₅S
Mol. weight 372.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1200321
UniProt (similar protein)
P0AC13
Target protein
KP13_03124

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.45 Da
LogP (Crippen) 0.24
H-bond donors 5
H-bond acceptors 8
TPSA 150.71 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.40
Formula C₁₅H₂₄N₄O₅S

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 150.7
  • −1 ≤ LogP ≤ 5 0.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.4
  • LogP ≤ 5 0.24
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 150.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO
InChI 
InChI=1S/C11H13N3O3S.C4H11NO2/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10;6-3-1-5-2-4-7/h3-6,14H,12H2,1-2H3;5-7H,1-4H2
InChIKey 
FEPTXVIRMZIGFY-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
Mechanism
Bacterial dihydropteroate synthase inhibitor
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)