Ligand profile

ZINC5345841

Virtual-screening candidate from ZINC.

Bound to: KP13_03535 — Coproporphyrinogen-III oxidase, aerobic

Via homolog UniProt P84155 Formula C₁₉H₁₇F₂N₃O
Tanimoto 0.59
Mol. weight 341.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5345841
UniProt (similar protein)
P84155
Tanimoto
0.585
Target protein
KP13_03535

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 341.36 Da
LogP (Crippen) 3.41
H-bond donors 1
H-bond acceptors 2
TPSA 39.34 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.21
Formula C₁₉H₁₇F₂N₃O

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 3.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 341.4
  • LogP ≤ 5 3.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 39.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChI 
InChI=1S/C19H17F2N3O/c20-14-1-4-16(5-2-14)23-7-9-24(10-8-23)19(25)18-12-13-11-15(21)3-6-17(13)22-18/h1-6,11-12,22H,7-10H2
InChIKey 
QQHAGHDPFAOOJS-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)