Binder profile

FLC

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

Bound to: PA3472 — hypothetical protein

Via homolog PDB 7cfl UniProt Q181Y8 C6H5O7-3
Mol. weight 189.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FLC
PDB
7cfl
UniProt (similar protein)
Q181Y8
Target protein
PA3472

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 C6H5O7-3

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.

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 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00877

External resources

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