Ligand profile

CHEMBL157797

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00781 — Peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₂H₃₁FN₂O₄
pchembl 8.52 ~3.0 nM
Mol. weight 406.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL157797
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 406.50 Da
LogP (Crippen) 3.58
H-bond donors 2
H-bond acceptors 4
TPSA 86.71 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 29
Fraction sp³ C 0.59
Formula C₂₂H₃₁FN₂O₄

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 86.7
  • −1 ≤ LogP ≤ 5 3.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 406.5
  • LogP ≤ 5 3.58
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 86.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(F)cc1
InChI 
InChI=1S/C22H31FN2O4/c1-22(2,3)20(19(27)16-8-10-18(23)11-9-16)24-21(28)17(13-25(29)14-26)12-15-6-4-5-7-15/h8-11,14-15,17,20,29H,4-7,12-13H2,1-3H3,(H,24,28)/t17-,20-/m1/s1
InChIKey 
OIYNYPJATHVIMQ-YLJYHZDGSA-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)