Binder profile

LCP

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

Bound to: PA2714 — molybdopterin oxidoreductase

Via homolog PDB 2v3v UniProt P81186 ClO4-
Mol. weight 99.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LCP
PDB
2v3v
UniProt (similar protein)
P81186
Target protein
PA2714

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 99.45 Da
LogP (Crippen) -4.76
H-bond donors 0
H-bond acceptors 4
TPSA 92.24 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 0.00
Formula ClO4-

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 99.4
  • LogP ≤ 5 -4.76
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 92.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[O-]Cl(=O)(=O)=O
InChI 
InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1
InChIKey 
VLTRZXGMWDSKGL-UHFFFAOYSA-M

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00384' 'PF01568

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2714.

PDB 8

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)