Ligand profile

ZINC2171256

Virtual-screening candidate from ZINC.

Bound to: KP13_00781 — Peptide deformylase

Via homolog UniProt Q9I7A8 Formula C₁₂H₁₄N₂O₃S
Tanimoto 0.72
Mol. weight 266.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2171256
UniProt (similar protein)
Q9I7A8
Tanimoto
0.721
Target protein
KP13_00781

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 266.32 Da
LogP (Crippen) 0.60
H-bond donors 3
H-bond acceptors 4
TPSA 78.43 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.33
Formula C₁₂H₁₄N₂O₃S

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 78.4
  • −1 ≤ LogP ≤ 5 0.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 266.3
  • LogP ≤ 5 0.60
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 78.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C[C@H]1Sc2ccccc2NC1=O)NCCO
InChI 
InChI=1S/C12H14N2O3S/c15-6-5-13-11(16)7-10-12(17)14-8-3-1-2-4-9(8)18-10/h1-4,10,15H,5-7H2,(H,13,16)(H,14,17)/t10-/m1/s1
InChIKey 
CEXOUVWHXWXOFU-SNVBAGLBSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
GNR
Homolog
Q9I7A8

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)