Ligand profile

6L0

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

Bound to: HT085_RS00105 — TonB-dependent iron piracy receptor TdfF

Via homolog PDB 6z8a UniProt Q9I116 Formula C₂₇H₄₆N₆O₉
Mol. weight 598.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6L0
PDB
6z8a
UniProt (similar protein)
Q9I116
Target protein
HT085_RS00105

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 598.70 Da
LogP (Crippen) 0.63
H-bond donors 6
H-bond acceptors 9
TPSA 208.92 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 42
Fraction sp³ C 0.70
Formula C₂₇H₄₆N₆O₉

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 208.9
  • −1 ≤ LogP ≤ 5 0.63
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 598.7
  • LogP ≤ 5 0.63
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 208.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(C/C=C/CCNC(=O)CCC(=O)N(CC1)O)O)O
InChI 
InChI=1S/C27H46N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h1,7,40-42H,2-6,8-21H2,(H,28,34)(H,29,35)(H,30,36)/b7-1+
InChIKey 
SHTNNSLDUIEFSM-LREOWRDNSA-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
PF00593' 'PF07715

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00105.

PDB 7

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)