Ligand profile

SF8

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

Bound to: VK055_0361 — putative ferrichrome-binding protein

Via homolog PDB 3lhs UniProt A0A0H3K9U6 Formula C₁₇H₂₄N₂O₁₄
Mol. weight 480.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SF8
PDB
3lhs
UniProt (similar protein)
A0A0H3K9U6
Target protein
VK055_0361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 480.38 Da
LogP (Crippen) -3.19
H-bond donors 9
H-bond acceptors 9
TPSA 285.16 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 33
Fraction sp³ C 0.59
Formula C₁₇H₂₄N₂O₁₄

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 285.2
  • −1 ≤ LogP ≤ 5 -3.19
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 480.4
  • LogP ≤ 5 -3.19
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 285.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C[C@H](C(=O)O)NC(=O)C[C@@](CC(=O)O)(C(=O)O)O)CNC(=O)C[C@](CC(=O)O)(C(=O)O)O
InChI 
InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/t8-,16+,17-/m1/s1
InChIKey 
VJSIXUQLTJCRCS-DFQXCPINSA-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
PF01497

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_0361.

PDB 3

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)