Ligand profile

CHEMBL1933786

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03754 — putative manganese transport protein mntH

Via homolog UniProt P49281 Formula C₁₈H₁₃N₃OS
pchembl 6.14 ~724.4 nM
Mol. weight 319.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1933786
UniProt (similar protein)
P49281
pchembl
6.140 (~724.4 nM)
Target protein
KP13_03754

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 319.39 Da
LogP (Crippen) 3.95
H-bond donors 1
H-bond acceptors 5
TPSA 50.94 Ų
Rotatable bonds 1
Aromatic rings 4 / 5
Heavy atoms 23
Fraction sp³ C 0.11
Formula C₁₈H₁₃N₃OS

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 50.9
  • −1 ≤ LogP ≤ 5 3.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 319.4
  • LogP ≤ 5 3.95
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 50.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1c2c(nn1-c1nc3ccccc3s1)CCc1ccccc1-2
InChI 
InChI=1S/C18H13N3OS/c22-17-16-12-6-2-1-5-11(12)9-10-14(16)20-21(17)18-19-13-7-3-4-8-15(13)23-18/h1-8,22H,9-10H2
InChIKey 
ULLPFSLRPLXCBV-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.

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)