Ligand profile

CHEMBL423047

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00781 — Peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₂H₃₀F₃N₃O₅
pchembl 7.70 ~20.0 nM
Mol. weight 473.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL423047
UniProt (similar protein)
Q9JN24
pchembl
7.700 (~20.0 nM)
Target protein
KP13_00781

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 473.49 Da
LogP (Crippen) 3.56
H-bond donors 3
H-bond acceptors 5
TPSA 115.81 Ų
Rotatable bonds 11
Aromatic rings 1 / 1
Heavy atoms 33
Fraction sp³ C 0.55
Formula C₂₂H₃₀F₃N₃O₅

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 115.8
  • −1 ≤ LogP ≤ 5 3.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 473.5
  • LogP ≤ 5 3.56
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 115.8
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](C(=O)c1ccc(NC(=O)C(F)(F)F)cc1)C(C)(C)C
InChI 
InChI=1S/C22H30F3N3O5/c1-5-6-7-15(12-28(33)13-29)19(31)27-18(21(2,3)4)17(30)14-8-10-16(11-9-14)26-20(32)22(23,24)25/h8-11,13,15,18,33H,5-7,12H2,1-4H3,(H,26,32)(H,27,31)/t15-,18-/m1/s1
InChIKey 
DLGLQUCPQJCPRR-CRAIPNDOSA-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)