Ligand profile

6PR

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

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog PDB 2h3e UniProt P0A786 Formula C₆H₁₁N₂O₇P
Mol. weight 254.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6PR
PDB
2h3e
UniProt (similar protein)
P0A786
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.13 Da
LogP (Crippen) -2.39
H-bond donors 5
H-bond acceptors 4
TPSA 167.02 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.50
Formula C₆H₁₁N₂O₇P

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 167.0
  • −1 ≤ LogP ≤ 5 -2.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.1
  • LogP ≤ 5 -2.39
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 167.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H](C(=O)N)NC(=O)CP(=O)(O)O)C(=O)O
InChI 
InChI=1S/C6H11N2O7P/c7-6(12)3(1-5(10)11)8-4(9)2-16(13,14)15/h3H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)(H2,13,14,15)/t3-/m0/s1
InChIKey 
HCFYWDYKLQITSR-VKHMYHEASA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00185' 'PF02729

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01290.

PDB 17

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

Ligand PDB entry

ChEMBL 2

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)