Ligand profile

CHEMBL2048632

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00107 — 4-hydroxybenzoate transporter

Via homolog UniProt P0A0J7 Formula C₂₁H₁₃ClN₄O₄S
Mol. weight 452.88 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2048632
UniProt (similar protein)
P0A0J7
Target protein
KP13_00107

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.88 Da
LogP (Crippen) 4.88
H-bond donors 1
H-bond acceptors 6
TPSA 107.13 Ų
Rotatable bonds 3
Aromatic rings 4 / 5
Heavy atoms 31
Fraction sp³ C 0.00
Formula C₂₁H₁₃ClN₄O₄S

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 107.1
  • −1 ≤ LogP ≤ 5 4.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 452.9
  • LogP ≤ 5 4.88
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 107.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2-c2ccccc2S(=O)(=O)N3)cc1
InChI 
InChI=1S/C21H13ClN4O4S/c22-14-7-5-13(6-8-14)19-20-21(17-3-1-2-4-18(17)31(29,30)24-20)25(23-19)15-9-11-16(12-10-15)26(27)28/h1-12,24H
InChIKey 
QNPCICNURAFUQC-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
PF07690

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_00107.

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)