Ligand profile

CHEMBL330263

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00781 — Peptide deformylase

Via homolog UniProt Q9JN24 Formula C₁₇H₃₃N₃O₄S
pchembl 8.22 ~6.0 nM
Mol. weight 375.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL330263
UniProt (similar protein)
Q9JN24
pchembl
8.220 (~6.0 nM)
Target protein
KP13_00781

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 375.54 Da
LogP (Crippen) 1.75
H-bond donors 2
H-bond acceptors 5
TPSA 89.95 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.82
Formula C₁₇H₃₃N₃O₄S

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 90.0
  • −1 ≤ LogP ≤ 5 1.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 375.5
  • LogP ≤ 5 1.75
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 90.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CC(C)(C)SC)C(=O)N(C)C
InChI 
InChI=1S/C17H33N3O4S/c1-7-8-9-13(11-20(24)12-21)15(22)18-14(16(23)19(4)5)10-17(2,3)25-6/h12-14,24H,7-11H2,1-6H3,(H,18,22)/t13-,14+/m1/s1
InChIKey 
OVUIWTVXCDJEQB-KGLIPLIRSA-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)