Ligand profile

ZINC833992

Virtual-screening candidate from ZINC.

Bound to: KP13_00781 — Peptide deformylase

Via homolog UniProt Q9I7A8 Formula C₁₆H₁₃BrN₂O₂S
Tanimoto 0.73
Mol. weight 377.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC833992
UniProt (similar protein)
Q9I7A8
Tanimoto
0.727
Target protein
KP13_00781

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 377.26 Da
LogP (Crippen) 3.89
H-bond donors 2
H-bond acceptors 3
TPSA 58.20 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.12
Formula C₁₆H₁₃BrN₂O₂S

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 58.2
  • −1 ≤ LogP ≤ 5 3.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 377.3
  • LogP ≤ 5 3.89
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(Br)cc1
InChI 
InChI=1S/C16H13BrN2O2S/c17-10-5-7-11(8-6-10)18-15(20)9-14-16(21)19-12-3-1-2-4-13(12)22-14/h1-8,14H,9H2,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKey 
URTDUPADWRXQJQ-AWEZNQCLSA-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)