Ligand profile

FEC

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

Bound to: VK055_2092 — ferrochelatase

Via homolog PDB 6sv3 UniProt Q8Y565 Formula C₃₆H₃₆FeN₄O₈²⁺
Mol. weight 708.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FEC
PDB
6sv3
UniProt (similar protein)
Q8Y565
Target protein
VK055_2092

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 708.55 Da
LogP (Crippen) 2.75
H-bond donors 4
H-bond acceptors 6
TPSA 165.08 Ų
Rotatable bonds 12
Aromatic rings 2 / 8
Heavy atoms 49
Fraction sp³ C 0.33
Formula C₃₆H₃₆FeN₄O₈²⁺

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 165.1
  • −1 ≤ LogP ≤ 5 2.75
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 708.5
  • LogP ≤ 5 2.75
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 165.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe@]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)CCC(=O)O)C)C(=C3C)CCC(=O)O
InChI 
InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+4/p-2
InChIKey 
FEDZMOFKVKOYTI-UHFFFAOYSA-L

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
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 VK055_2092.

PDB 8

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

Ligand PDB entry

ChEMBL 3

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)