Ligand profile

PCT

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

Bound to: HT085_RS00245 — carbamoyl-phosphate synthase large subunit

Via homolog PDB 4mv6 UniProt P43873 Formula C₂H₆NO₄P
Mol. weight 139.05 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PCT
PDB
4mv6
UniProt (similar protein)
P43873
Target protein
HT085_RS00245

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 139.05 Da
LogP (Crippen) -1.35
H-bond donors 3
H-bond acceptors 2
TPSA 100.62 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 8
Fraction sp³ C 0.50
Formula C₂H₆NO₄P

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 100.6
  • −1 ≤ LogP ≤ 5 -1.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 139.0
  • LogP ≤ 5 -1.35
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 100.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C(=O)N)P(=O)(O)O
InChI 
InChI=1S/C2H6NO4P/c3-2(4)1-8(5,6)7/h1H2,(H2,3,4)(H2,5,6,7)
InChIKey 
AKVIWWJLBFWFLM-UHFFFAOYSA-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
PF02785' 'PF02786

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_RS00245.

PDB 19

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

Ligand PDB entry

ChEMBL 23

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)