Ligand profile

CHEMBL1933782

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03754 — putative manganese transport protein mntH

Via homolog UniProt P49281 Formula C₁₉H₁₅N₃OS

pchembl 6.82 ~151.4 nM

Mol. weight 333.42 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1933782
UniProt (similar protein): P49281
pchembl: 6.820 (~151.4 nM)
Target protein: KP13_03754

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 333.42 Da

LogP (Crippen) 4.26

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 0.16

Formula C₁₉H₁₅N₃OS

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 4.26

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 333.4
LogP ≤ 5 4.26
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

Cc1ccc2nc(-n3nc4c(c3O)-c3ccccc3CC4)sc2c1

InChI

InChI=1S/C19H15N3OS/c1-11-6-8-14-16(10-11)24-19(20-14)22-18(23)17-13-5-3-2-4-12(13)7-9-15(17)21-22/h2-6,8,10,23H,7,9H2,1H3

InChIKey

JKBISHTZYGQVHN-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 CHEMBL1933782 →
UniProt UniProt P49281 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1933782”) →

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)