Ligand profile

M52

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_31580 — Mercuric reductase

Via homolog PDB 4m52 UniProt P9WHH9 Formula C₁₅H₁₇BrN₄O₄S
Mol. weight 429.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
M52
PDB
4m52
UniProt (similar protein)
P9WHH9
Target protein
KP13_31580

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 429.30 Da
LogP (Crippen) 1.69
H-bond donors 2
H-bond acceptors 6
TPSA 114.62 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.20
Formula C₁₅H₁₇BrN₄O₄S

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 114.6
  • −1 ≤ LogP ≤ 5 1.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 429.3
  • LogP ≤ 5 1.69
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 114.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N@@](CC(=O)Nc1ccc(cc1)OC)S(=O)(=O)c2cc(cnc2N)Br
InChI 
InChI=1S/C15H17BrN4O4S/c1-20(25(22,23)13-7-10(16)8-18-15(13)17)9-14(21)19-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H2,17,18)(H,19,21)
InChIKey 
HMNYMNWOUAJOIH-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
PDB
Binding sites
PF02852' 'PF12831

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_31580.

PDB 17

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

Ligand PDB entry

ChEMBL 4

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)