Ligand profile

CHEMBL1933784

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03754 — putative manganese transport protein mntH

Via homolog UniProt P49281 Formula C₁₈H₁₂FN₃OS

pchembl 6.40 ~398.1 nM

Mol. weight 337.38 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1933784
UniProt (similar protein): P49281
pchembl: 6.400 (~398.1 nM)
Target protein: KP13_03754

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.38 Da

LogP (Crippen) 4.09

H-bond donors 1

H-bond acceptors 5

TPSA 50.94 Å²

Rotatable bonds 1

Aromatic rings 4 / 5

Heavy atoms 24

Fraction sp³ C 0.11

Formula C₁₈H₁₂FN₃OS

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 50.9
−1 ≤ LogP ≤ 5 4.09

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 337.4
LogP ≤ 5 4.09
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 1
TPSA ≤ 140 Å² 50.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Oc1c2c(nn1-c1nc3ccc(F)cc3s1)CCc1ccccc1-2

InChI

InChI=1S/C18H12FN3OS/c19-11-6-8-13-15(9-11)24-18(20-13)22-17(23)16-12-4-2-1-3-10(12)5-7-14(16)21-22/h1-4,6,8-9,23H,5,7H2

InChIKey

ZQJUJMXDLRLPPN-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: PF01566

External resources

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

ChEMBL ChEMBL compound CHEMBL1933784 →
UniProt UniProt P49281 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1933784”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03754.

PDB 3

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

Ligand PDB entry

ChEMBL 31

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)