Ligand profile

CHEMBL4455556

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03600 — putative oxidoreductase

Via homolog UniProt P14061 Formula C₂₂H₁₃F₃N₂O₄S₂

pchembl 8.20 ~6.3 nM

Mol. weight 490.48 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4455556
UniProt (similar protein): P14061
pchembl: 8.200 (~6.3 nM)
Target protein: KP13_03600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 490.48 Da

LogP (Crippen) 4.96

H-bond donors 2

H-bond acceptors 6

TPSA 96.36 Å²

Rotatable bonds 6

Aromatic rings 4 / 4

Heavy atoms 33

Fraction sp³ C 0.00

Formula C₂₂H₁₃F₃N₂O₄S₂

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 96.4
−1 ≤ LogP ≤ 5 4.96

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 490.5
LogP ≤ 5 4.96
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 96.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1cc(F)c(F)c(O)c1F

InChI

InChI=1S/C22H13F3N2O4S2/c23-16-10-15(19(24)22(29)20(16)25)21(28)18-7-6-17(32-18)12-3-1-4-13(9-12)27-33(30,31)14-5-2-8-26-11-14/h1-11,27,29H

InChIKey

DUVAJAQBLXNKBJ-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 CHEMBL4455556 →
UniProt UniProt P14061 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4455556”) →

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)