Ligand profile

CHEMBL3983097

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31580 — Mercuric reductase

Via homolog UniProt P9WHH9 Formula C₁₆H₁₉BrN₄O₅S
pchembl 6.08 ~831.8 nM
Mol. weight 459.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3983097
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 459.32 Da
LogP (Crippen) 1.70
H-bond donors 2
H-bond acceptors 7
TPSA 123.85 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 27
Fraction sp³ C 0.25
Formula C₁₆H₁₉BrN₄O₅S

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 123.9
  • −1 ≤ LogP ≤ 5 1.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 459.3
  • LogP ≤ 5 1.70
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 123.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1OC
InChI 
InChI=1S/C16H19BrN4O5S/c1-21(27(23,24)14-6-10(17)8-19-16(14)18)9-15(22)20-11-4-5-12(25-2)13(7-11)26-3/h4-8H,9H2,1-3H3,(H2,18,19)(H,20,22)
InChIKey 
MICNYUJMEYAOJU-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
337883.0
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)