Ligand profile

CHEMBL3629591

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03720 — putative oxidoreductase

Via homolog UniProt P51658 Formula C₂₁H₁₇F₂NO₄S₂

pchembl 7.26 ~55.0 nM

Mol. weight 449.50 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3629591
UniProt (similar protein): P51658
pchembl: 7.260 (~55.0 nM)
Target protein: KP13_03720

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 449.50 Da

LogP (Crippen) 4.84

H-bond donors 2

H-bond acceptors 5

TPSA 83.47 Å²

Rotatable bonds 6

Aromatic rings 3 / 4

Heavy atoms 30

Fraction sp³ C 0.19

Formula C₂₁H₁₇F₂NO₄S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 4.84

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 449.5
LogP ≤ 5 4.84
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

Cc1cc(NS(=O)(=O)C2CC2)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1

InChI

InChI=1S/C21H17F2NO4S2/c1-11-8-12(10-13(9-11)24-30(27,28)14-2-3-14)17-6-7-18(29-17)21(26)19-15(22)4-5-16(25)20(19)23/h4-10,14,24-25H,2-3H2,1H3

InChIKey

ARYRCGSUJZWHTF-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 CHEMBL3629591 →
UniProt UniProt P51658 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3629591”) →

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)