Ligand profile

CHEMBL2079088

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03754 — putative manganese transport protein mntH

Via homolog UniProt P49281 Formula C₁₆H₁₆N₄OS₂
pchembl 6.85 ~141.3 nM
Mol. weight 344.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2079088
UniProt (similar protein)
P49281
pchembl
6.850 (~141.3 nM)
Target protein
KP13_03754

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.47 Da
LogP (Crippen) 3.84
H-bond donors 4
H-bond acceptors 5
TPSA 112.88 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.12
Formula C₁₆H₁₆N₄OS₂

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 112.9
  • −1 ≤ LogP ≤ 5 3.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.5
  • LogP ≤ 5 3.84
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 112.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)SCc1cccc2c1oc1c(CSC(=N)N)cccc12
InChI 
InChI=1S/C16H16N4OS2/c17-15(18)22-7-9-3-1-5-11-12-6-2-4-10(8-23-16(19)20)14(12)21-13(9)11/h1-6H,7-8H2,(H3,17,18)(H3,19,20)
InChIKey 
DYFMZELGKHUTCS-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
Activity
Active
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)