Ligand profile

CHEMBL4082298

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03600 — putative oxidoreductase

Via homolog UniProt P14061 Formula C₂₁H₁₄ClF₂N₃O₃S

pchembl 8.68 ~2.1 nM

Mol. weight 461.88 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4082298
UniProt (similar protein): P14061
pchembl: 8.680 (~2.1 nM)
Target protein: KP13_03600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 461.88 Da

LogP (Crippen) 4.93

H-bond donors 1

H-bond acceptors 7

TPSA 77.24 Å²

Rotatable bonds 6

Aromatic rings 4 / 4

Heavy atoms 31

Fraction sp³ C 0.10

Formula C₂₁H₁₄ClF₂N₃O₃S

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 77.2
−1 ≤ LogP ≤ 5 4.93

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 461.9
LogP ≤ 5 4.93
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 77.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cn1ccnn1

InChI

InChI=1S/C21H14ClF2N3O3S/c1-30-21-12(10-27-7-6-25-26-27)8-11(9-13(21)22)16-4-5-17(31-16)20(29)18-14(23)2-3-15(28)19(18)24/h2-9,28H,10H2,1H3

InChIKey

WBXCKJYYTCGGBT-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 CHEMBL4082298 →
UniProt UniProt P14061 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4082298”) →

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)