Ligand profile

FLC

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

Bound to: HT085_RS00215 — oligoribonuclease

Via homolog PDB 1yta UniProt P0A784 Formula C₆H₅O₇³⁻
Mol. weight 189.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FLC
PDB
1yta
UniProt (similar protein)
P0A784
Target protein
HT085_RS00215

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 189.10 Da
LogP (Crippen) -5.25
H-bond donors 1
H-bond acceptors 7
TPSA 140.62 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.50
Formula C₆H₅O₇³⁻

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 140.6
  • −1 ≤ LogP ≤ 5 -5.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 189.1
  • LogP ≤ 5 -5.25
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 140.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
InChI 
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKey 
KRKNYBCHXYNGOX-UHFFFAOYSA-K

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
PF00929

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_RS00215.

PDB 2

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)