Ligand profile

78U

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

Bound to: KP13_05358 — Tryptophan synthase beta chain

Via homolog PDB 5t6m UniProt Q8U093 Formula C₁₂H₁₄N₂O₂
Mol. weight 218.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
78U
PDB
5t6m
UniProt (similar protein)
Q8U093
Target protein
KP13_05358

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.26 Da
LogP (Crippen) 1.68
H-bond donors 3
H-bond acceptors 2
TPSA 79.11 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.25
Formula C₁₂H₁₄N₂O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 79.1
  • −1 ≤ LogP ≤ 5 1.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 218.3
  • LogP ≤ 5 1.68
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 79.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N
InChI 
InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11-/m0/s1
InChIKey 
CZSQAYAIWDEOSA-CPCISQLKSA-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
PF00291

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)