Ligand profile

CHEMBL3935059

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31580 — Mercuric reductase

Via homolog UniProt P9WHH9 Formula C₁₇H₂₁BrN₄O₃S
pchembl 6.08 ~831.8 nM
Mol. weight 441.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3935059
UniProt (similar protein)
P9WHH9
pchembl
6.080 (~831.8 nM)
Target protein
KP13_31580

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 441.35 Da
LogP (Crippen) 2.81
H-bond donors 2
H-bond acceptors 5
TPSA 105.39 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.29
Formula C₁₇H₂₁BrN₄O₃S

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 105.4
  • −1 ≤ LogP ≤ 5 2.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 441.4
  • LogP ≤ 5 2.81
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 105.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1
InChI 
InChI=1S/C17H21BrN4O3S/c1-11(2)12-4-6-14(7-5-12)21-16(23)10-22(3)26(24,25)15-8-13(18)9-20-17(15)19/h4-9,11H,10H2,1-3H3,(H2,19,20)(H,21,23)
InChIKey 
XWSIUNXKMXHAQN-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
337886.0
Curation
pdb_similarity_tanimoto
Binding sites
PF02852

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 18

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

Ligand PDB entry

ChEMBL 3

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)