Ligand profile

CHEMBL406190

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₁₆H₁₁Br₂NO₂
pchembl 7.20 ~63.1 nM
Mol. weight 409.08 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL406190
UniProt (similar protein)
Q99497
pchembl
7.200 (~63.1 nM)
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 409.08 Da
LogP (Crippen) 3.98
H-bond donors 0
H-bond acceptors 2
TPSA 37.38 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.12
Formula C₁₆H₁₁Br₂NO₂

Drug-likeness

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

Permeability proxy High

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 37.4
  • −1 ≤ LogP ≤ 5 3.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 409.1
  • LogP ≤ 5 3.98
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 37.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C(=O)N(CCc2ccccc2)c2c(Br)cc(Br)cc21
InChI 
InChI=1S/C16H11Br2NO2/c17-11-8-12-14(13(18)9-11)19(16(21)15(12)20)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
InChIKey 
MDTDOBCNSKKVHR-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
PF01965

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_01084.

PDB 16

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

Ligand PDB entry

ChEMBL 37

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)