Ligand profile

CHEMBL571088

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P0AEK4 Formula C₂₆H₂₉N₅O₂
pchembl 7.77 ~17.0 nM
Mol. weight 443.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL571088
UniProt (similar protein)
P0AEK4
pchembl
7.770 (~17.0 nM)
Target protein
KP13_05433

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 443.55 Da
LogP (Crippen) 3.11
H-bond donors 2
H-bond acceptors 5
TPSA 79.26 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 33
Fraction sp³ C 0.35
Formula C₂₆H₂₉N₅O₂

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 79.3
  • −1 ≤ LogP ≤ 5 3.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 443.6
  • LogP ≤ 5 3.11
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 79.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CC1(CCNCC1)C(=O)N2
InChI 
InChI=1S/C26H29N5O2/c1-30(17-21-14-19-5-3-4-6-22(19)31(21)2)23(32)8-7-18-13-20-15-26(9-11-27-12-10-26)25(33)29-24(20)28-16-18/h3-8,13-14,16,27H,9-12,15,17H2,1-2H3,(H,28,29,33)/b8-7+
InChIKey 
JMNNUBSJEUEKKR-BQYQJAHWSA-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)