Ligand profile

CHEMBL568359

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P0AEK4 Formula C₂₈H₃₆N₄O₄
pchembl 7.26 ~55.0 nM
Mol. weight 492.62 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL568359
UniProt (similar protein)
P0AEK4
pchembl
7.260 (~55.0 nM)
Target protein
KP13_05433

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 492.62 Da
LogP (Crippen) 3.76
H-bond donors 1
H-bond acceptors 6
TPSA 84.00 Ų
Rotatable bonds 8
Aromatic rings 2 / 4
Heavy atoms 36
Fraction sp³ C 0.46
Formula C₂₈H₃₆N₄O₄

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 84.0
  • −1 ≤ LogP ≤ 5 3.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 492.6
  • LogP ≤ 5 3.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 84.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC
InChI 
InChI=1S/C28H36N4O4/c1-5-15-36-25-21(7-6-8-23(25)35-4)19-32(3)24(33)10-9-20-16-22-17-28(11-13-31(2)14-12-28)27(34)30-26(22)29-18-20/h6-10,16,18H,5,11-15,17,19H2,1-4H3,(H,29,30,34)/b10-9+
InChIKey 
BYOSWWXWRKDSMR-MDZDMXLPSA-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)