Ligand profile

CHEMBL5268765

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05433 — Enoyl-[acyl-carrier-protein] reductase [NADH]

Via homolog UniProt P0AEK4 Formula C₁₉H₁₄BrCl₂NO₂
pchembl 6.37 ~426.6 nM
Mol. weight 439.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5268765
UniProt (similar protein)
P0AEK4
pchembl
6.370 (~426.6 nM)
Target protein
KP13_05433

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 439.14 Da
LogP (Crippen) 5.05
H-bond donors 1
H-bond acceptors 3
TPSA 42.23 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.11
Formula C₁₉H₁₄BrCl₂NO₂

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 42.2
  • −1 ≤ LogP ≤ 5 5.05
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 439.1
  • LogP ≤ 5 5.05
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 42.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1ccn(Cc2cccc(Br)c2)cc1C(O)c1c(Cl)cccc1Cl
InChI 
InChI=1S/C19H14BrCl2NO2/c20-13-4-1-3-12(9-13)10-23-8-7-17(24)14(11-23)19(25)18-15(21)5-2-6-16(18)22/h1-9,11,19,25H,10H2
InChIKey 
XLVAONCZDYSKEC-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Binding sites
PF13561

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_05433.

PDB 17

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

Ligand PDB entry

ChEMBL 59

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)