Ligand profile

CHEMBL2041367

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03720 — putative oxidoreductase

Via homolog UniProt P51658 Formula C₂₉H₂₀N₂O₄S

Mol. weight 492.56 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2041367
UniProt (similar protein): P51658
Target protein: KP13_03720

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 492.56 Da

LogP (Crippen) 6.26

H-bond donors 3

H-bond acceptors 5

TPSA 110.42 Å²

Rotatable bonds 5

Aromatic rings 5 / 5

Heavy atoms 36

Fraction sp³ C 0.00

Formula C₂₉H₂₀N₂O₄S

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 110.4
−1 ≤ LogP ≤ 5 6.26

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 492.6
LogP ≤ 5 6.26
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 110.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1

InChI

InChI=1S/C29H20N2O4S/c30-18-23-5-1-2-10-28(23)36(34,35)31-24-8-3-7-22(16-24)29-26-13-11-20(15-21(26)12-14-27(29)33)19-6-4-9-25(32)17-19/h1-17,31-33H

InChIKey

SDMSSGPAXATLCG-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.

ChEMBL ChEMBL compound CHEMBL2041367 →
UniProt UniProt P51658 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2041367”) →

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)