Ligand profile

CHEMBL1197758

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03754 — putative manganese transport protein mntH

Via homolog UniProt P49281 Formula C₁₃H₂₀N₄S₂
pchembl 6.46 ~346.7 nM
Mol. weight 296.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1197758
UniProt (similar protein)
P49281
pchembl
6.460 (~346.7 nM)
Target protein
KP13_03754

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 296.47 Da
LogP (Crippen) 2.87
H-bond donors 4
H-bond acceptors 4
TPSA 99.74 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.38
Formula C₁₃H₂₀N₄S₂

Drug-likeness

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

Permeability proxy Check

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 99.7
  • −1 ≤ LogP ≤ 5 2.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 296.5
  • LogP ≤ 5 2.87
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 99.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)c(CSC(=N)N)c(C)c1CSC(=N)N
InChI 
InChI=1S/C13H20N4S2/c1-7-4-8(2)11(6-19-13(16)17)9(3)10(7)5-18-12(14)15/h4H,5-6H2,1-3H3,(H3,14,15)(H3,16,17)
InChIKey 
JTFHJACDFMAMNL-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)