Ligand profile

ZINC20028330

Virtual-screening candidate from ZINC.

Bound to: KP13_03535 — Coproporphyrinogen-III oxidase, aerobic

Via homolog UniProt P84155 Formula C₁₄H₁₆FN₃O
Tanimoto 0.60
Mol. weight 261.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20028330
UniProt (similar protein)
P84155
Tanimoto
0.600
Target protein
KP13_03535

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.30 Da
LogP (Crippen) 1.69
H-bond donors 1
H-bond acceptors 2
TPSA 39.34 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.36
Formula C₁₄H₁₆FN₃O

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 39.3
  • −1 ≤ LogP ≤ 5 1.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.3
  • LogP ≤ 5 1.69
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 39.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChI 
InChI=1S/C14H16FN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
InChIKey 
MIGREITXIMIAAD-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
FIC
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)