Ligand profile

ZINC205262

Virtual-screening candidate from ZINC.

Bound to: KP13_05358 — Tryptophan synthase beta chain

Via homolog UniProt P0A2K1 Formula C₁₇H₁₆N₂O
Tanimoto 0.78
Mol. weight 264.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC205262
UniProt (similar protein)
P0A2K1
Tanimoto
0.778
Target protein
KP13_05358

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 264.33 Da
LogP (Crippen) 3.03
H-bond donors 2
H-bond acceptors 1
TPSA 44.89 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.12
Formula C₁₇H₁₆N₂O

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 44.9
  • −1 ≤ LogP ≤ 5 3.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 264.3
  • LogP ≤ 5 3.03
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 44.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1
InChI 
InChI=1S/C17H16N2O/c20-17(19-11-13-6-2-1-3-7-13)10-14-12-18-16-9-5-4-8-15(14)16/h1-9,12,18H,10-11H2,(H,19,20)
InChIKey 
YFISMSIEWANYHE-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
IAG
Homolog
P0A2K1

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 41

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)