Ligand profile

PCP

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

Bound to: KP13_01020 — Amidophosphoribosyltransferase

Via homolog PDB 1ecc UniProt P0AG16 Formula C₆H₁₅O₁₃P₃
Mol. weight 388.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PCP
PDB
1ecc
UniProt (similar protein)
P0AG16
Target protein
KP13_01020

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.10 Da
LogP (Crippen) -1.57
H-bond donors 7
H-bond acceptors 8
TPSA 220.51 Ų
Rotatable bonds 7
Aromatic rings 0 / 1
Heavy atoms 22
Fraction sp³ C 1.00
Formula C₆H₁₅O₁₃P₃

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 220.5
  • −1 ≤ LogP ≤ 5 -1.57
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 388.1
  • LogP ≤ 5 -1.57
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 220.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@@H]([C@H]([C@H]([C@H]1O[P@](=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O
InChI 
InChI=1S/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6+/m1/s1
InChIKey 
OICBXEWBKALHHB-MOJAZDJTSA-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
PF00156

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_01020.

PDB 9

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

Ligand PDB entry

ChEMBL 3

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)