Ligand profile

CHEMBL395485

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₁₆H₁₁Br₂NO₃
pchembl 6.57 ~269.2 nM
Mol. weight 425.08 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL395485
UniProt (similar protein)
Q99497
pchembl
6.570 (~269.2 nM)
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 425.08 Da
LogP (Crippen) 3.95
H-bond donors 0
H-bond acceptors 3
TPSA 46.61 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.12
Formula C₁₆H₁₁Br₂NO₃

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 46.6
  • −1 ≤ LogP ≤ 5 3.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 425.1
  • LogP ≤ 5 3.95
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
InChI 
InChI=1S/C16H11Br2NO3/c1-22-11-4-2-9(3-5-11)8-19-14-12(15(20)16(19)21)6-10(17)7-13(14)18/h2-7H,8H2,1H3
InChIKey 
DTFUDRWQOPLJNB-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)