Ligand profile

HPF

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

Bound to: KP13_05358 — Tryptophan synthase beta chain

Via homolog PDB 1tjp UniProt P0A2K1 Formula C₉H₁₄NO₇P
Mol. weight 279.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HPF
PDB
1tjp
UniProt (similar protein)
P0A2K1
Target protein
KP13_05358

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 279.18 Da
LogP (Crippen) -0.41
H-bond donors 6
H-bond acceptors 6
TPSA 139.48 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.33
Formula C₉H₁₄NO₇P

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 139.5
  • −1 ≤ LogP ≤ 5 -0.41
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 279.2
  • LogP ≤ 5 -0.41
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 139.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(c(c1)N[C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI 
InChI=1S/C9H14NO7P/c11-7-4-2-1-3-6(7)10-9(13)8(12)5-17-18(14,15)16/h1-4,8-13H,5H2,(H2,14,15,16)/t8-,9-/m1/s1
InChIKey 
SPOVITMZOKMJPQ-RKDXNWHRSA-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
PF00290

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_05358.

PDB 40

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)