Ligand profile

ZINC138516278

Virtual-screening candidate from ZINC.

Bound to: KP13_03535 — Coproporphyrinogen-III oxidase, aerobic

Via homolog UniProt P84155 Formula C₁₈H₁₂FN₃O₃
Tanimoto 0.73
Mol. weight 337.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC138516278
UniProt (similar protein)
P84155
Tanimoto
0.730
Target protein
KP13_03535

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.31 Da
LogP (Crippen) 3.74
H-bond donors 4
H-bond acceptors 2
TPSA 97.98 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 25
Fraction sp³ C 0.00
Formula C₁₈H₁₂FN₃O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 98.0
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 337.3
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 98.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc2cc(NC(=O)c3cc4cc(F)ccc4[nH]3)ccc2[nH]1
InChI 
InChI=1S/C18H12FN3O3/c19-11-1-3-13-9(5-11)7-15(21-13)17(23)20-12-2-4-14-10(6-12)8-16(22-14)18(24)25/h1-8,21-22H,(H,20,23)(H,24,25)
InChIKey 
CGMCRTKVZUTMHI-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)