Ligand profile

FC6

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01567 — putative ATP-dependent helicase

Via homolog PDB 3crw UniProt Q4JC68 Formula C₆FeN₆
Mol. weight 211.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FC6
PDB
3crw
UniProt (similar protein)
Q4JC68
Target protein
KP13_01567

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.95 Da
LogP (Crippen) 0.10
H-bond donors 0
H-bond acceptors 6
TPSA 142.74 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.00
Formula C₆FeN₆

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 142.7
  • −1 ≤ LogP ≤ 5 0.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.0
  • LogP ≤ 5 0.10
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 142.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N
InChI 
InChI=1S/6CN.Fe/c6*1-2;
InChIKey 
HCMVSLMENOCDCK-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
PDB
Binding sites
PF13307

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_01567.

PDB 2

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

Ligand PDB entry