Ligand profile

CHEMBL1643872

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00781 — Peptide deformylase

Via homolog UniProt Q9I7A8 Formula C₂₂H₂₉N₃O₄
pchembl 8.10 ~7.9 nM
Mol. weight 399.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1643872
UniProt (similar protein)
Q9I7A8
pchembl
8.100 (~7.9 nM)
Target protein
KP13_00781

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 399.49 Da
LogP (Crippen) 3.21
H-bond donors 2
H-bond acceptors 5
TPSA 99.60 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 29
Fraction sp³ C 0.45
Formula C₂₂H₂₉N₃O₄

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 99.6
  • −1 ≤ LogP ≤ 5 3.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 399.5
  • LogP ≤ 5 3.21
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 99.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C
InChI 
InChI=1S/C22H29N3O4/c1-4-5-8-17(13-25(29)14-26)21(27)20(15(2)3)24-22(28)19-12-11-16-9-6-7-10-18(16)23-19/h6-7,9-12,14-15,17,20,29H,4-5,8,13H2,1-3H3,(H,24,28)/t17-,20+/m1/s1
InChIKey 
YZMBULROZKNXFM-XLIONFOSSA-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)