Ligand profile

CHEMBL511692

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03616 — Ferrochelatase

Via homolog UniProt P22830 Formula C₁₈H₁₅F₃N₄
Mol. weight 344.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL511692
UniProt (similar protein)
P22830
Target protein
KP13_03616

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.34 Da
LogP (Crippen) 4.21
H-bond donors 1
H-bond acceptors 4
TPSA 50.70 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.17
Formula C₁₈H₁₅F₃N₄

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 50.7
  • −1 ≤ LogP ≤ 5 4.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.3
  • LogP ≤ 5 4.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 50.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
FC(F)(F)c1cc(NCCc2ccccc2)nc(-c2ccccn2)n1
InChI 
InChI=1S/C18H15F3N4/c19-18(20,21)15-12-16(23-11-9-13-6-2-1-3-7-13)25-17(24-15)14-8-4-5-10-22-14/h1-8,10,12H,9,11H2,(H,23,24,25)
InChIKey 
PLGDVRBIRVMWOY-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF00762

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_03616.

PDB 9

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

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)