Ligand profile

CHEMBL4538007

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03600 — putative oxidoreductase

Via homolog UniProt P14061 Formula C₂₃H₁₅ClFNO₄S₂

pchembl 8.77 ~1.7 nM

Mol. weight 487.96 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4538007
UniProt (similar protein): P14061
pchembl: 8.770 (~1.7 nM)
Target protein: KP13_03600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 487.96 Da

LogP (Crippen) 5.95

H-bond donors 2

H-bond acceptors 5

TPSA 83.47 Å²

Rotatable bonds 6

Aromatic rings 4 / 4

Heavy atoms 32

Fraction sp³ C 0.00

Formula C₂₃H₁₅ClFNO₄S₂

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 83.5
−1 ≤ LogP ≤ 5 5.95

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 488.0
LogP ≤ 5 5.95
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 83.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(Cl)ccc(O)c1F

InChI

InChI=1S/C23H15ClFNO4S2/c24-17-9-10-18(27)22(25)21(17)23(28)20-12-11-19(31-20)14-5-4-6-15(13-14)26-32(29,30)16-7-2-1-3-8-16/h1-13,26-27H

InChIKey

FFPPYOWUSBRLMV-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: PF00106

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL4538007 →
UniProt UniProt P14061 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4538007”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03600.

PDB 13

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

Ligand PDB entry

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)