Ligand profile

IHP

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

Bound to: KP13_02478 — N-acetyltransferase

Via homolog PDB 7l1k UniProt O74311 Formula C₆H₁₈O₂₄P₆
Mol. weight 660.03 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
IHP
PDB
7l1k
UniProt (similar protein)
O74311
Target protein
KP13_02478

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 660.03 Da
LogP (Crippen) -3.13
H-bond donors 12
H-bond acceptors 12
TPSA 400.56 Ų
Rotatable bonds 12
Aromatic rings 0 / 1
Heavy atoms 36
Fraction sp³ C 1.00
Formula C₆H₁₈O₂₄P₆

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 400.6
  • −1 ≤ LogP ≤ 5 -3.13
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 660.0
  • LogP ≤ 5 -3.13
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 400.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChI 
InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKey 
IMQLKJBTEOYOSI-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
PF00583

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_02478.

PDB 1

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)