Ligand profile

ZINC19685918

Virtual-screening candidate from ZINC.

Bound to: KP13_03535 — Coproporphyrinogen-III oxidase, aerobic

Via homolog UniProt P84155 Formula C₁₃H₂₃NO₂
Tanimoto 0.59
Mol. weight 225.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19685918
UniProt (similar protein)
P84155
Tanimoto
0.593
Target protein
KP13_03535

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.33 Da
LogP (Crippen) 2.51
H-bond donors 1
H-bond acceptors 2
TPSA 40.54 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 16
Fraction sp³ C 0.92
Formula C₁₃H₂₃NO₂

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 40.5
  • −1 ≤ LogP ≤ 5 2.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.3
  • LogP ≤ 5 2.51
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC1CCN(C2CCCCC2)CC1
InChI 
InChI=1S/C13H23NO2/c15-13(16)10-11-6-8-14(9-7-11)12-4-2-1-3-5-12/h11-12H,1-10H2,(H,15,16)
InChIKey 
VBBMBKQSOWAEPV-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
0PA
Homolog
P84155

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_03535.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

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)