Ligand profile

CHEMBL156187

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00781 — Peptide deformylase

Via homolog UniProt Q9JN24 Formula C₂₈H₄₄N₄O₅
pchembl 8.70 ~2.0 nM
Mol. weight 516.68 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL156187
UniProt (similar protein)
Q9JN24
pchembl
8.700 (~2.0 nM)
Target protein
KP13_00781

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 516.68 Da
LogP (Crippen) 2.56
H-bond donors 3
H-bond acceptors 7
TPSA 113.42 Ų
Rotatable bonds 12
Aromatic rings 1 / 3
Heavy atoms 37
Fraction sp³ C 0.68
Formula C₂₈H₄₄N₄O₅

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 113.4
  • −1 ≤ LogP ≤ 5 2.56
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 516.7
  • LogP ≤ 5 2.56
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 113.4
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(N2CCN(CCO)CC2)cc1
InChI 
InChI=1S/C28H44N4O5/c1-28(2,3)26(29-27(36)23(19-32(37)20-34)18-21-6-4-5-7-21)25(35)22-8-10-24(11-9-22)31-14-12-30(13-15-31)16-17-33/h8-11,20-21,23,26,33,37H,4-7,12-19H2,1-3H3,(H,29,36)/t23-,26-/m1/s1
InChIKey 
NWFJDVCPFVFLHP-ZEQKJWHPSA-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)