Ligand profile

CHEMBL2041373

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03720 — putative oxidoreductase

Via homolog UniProt P51658 Formula C₂₈H₂₁NO₅S
Mol. weight 483.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2041373
UniProt (similar protein)
P51658
Target protein
KP13_03720

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.55 Da
LogP (Crippen) 6.09
H-bond donors 4
H-bond acceptors 5
TPSA 106.86 Ų
Rotatable bonds 5
Aromatic rings 5 / 5
Heavy atoms 35
Fraction sp³ C 0.00
Formula C₂₈H₂₁NO₅S

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 106.9
  • −1 ≤ LogP ≤ 5 6.09
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 483.5
  • LogP ≤ 5 6.09
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 106.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cccc(O)c1
InChI 
InChI=1S/C28H21NO5S/c30-23-7-2-4-18(16-23)19-10-12-26-20(14-19)11-13-27(32)28(26)21-5-1-6-22(15-21)29-35(33,34)25-9-3-8-24(31)17-25/h1-17,29-32H
InChIKey 
HLLKCGQPNWBZKF-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
PF00106

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_03720.

PDB 6

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

Ligand PDB entry

ChEMBL 39

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)