Ligand profile

CHEMBL157091

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00781 — Peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₃H₃₄N₂O₅
pchembl 8.52 ~3.0 nM
Mol. weight 418.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL157091
UniProt (similar protein)
Q9JN24
pchembl
8.520 (~3.0 nM)
Target protein
KP13_00781

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.53 Da
LogP (Crippen) 3.45
H-bond donors 2
H-bond acceptors 5
TPSA 95.94 Ų
Rotatable bonds 10
Aromatic rings 1 / 2
Heavy atoms 30
Fraction sp³ C 0.61
Formula C₂₃H₃₄N₂O₅

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 95.9
  • −1 ≤ LogP ≤ 5 3.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 418.5
  • LogP ≤ 5 3.45
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 95.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C=O)C(C)(C)C)cc1
InChI 
InChI=1S/C23H34N2O5/c1-23(2,3)21(20(27)17-9-11-19(30-4)12-10-17)24-22(28)18(14-25(29)15-26)13-16-7-5-6-8-16/h9-12,15-16,18,21,29H,5-8,13-14H2,1-4H3,(H,24,28)/t18-,21-/m1/s1
InChIKey 
WGMOBZCFZVTRJE-WIYYLYMNSA-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
PF01327

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_00781.

PDB 12

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

Ligand PDB entry

ChEMBL 99

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)