Ligand profile

ZINC264242

Virtual-screening candidate from ZINC.

Bound to: KP13_05358 — Tryptophan synthase beta chain

Via homolog UniProt P0A2K1 Formula C₁₈H₁₉N₃O
Tanimoto 0.73
Mol. weight 293.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC264242
UniProt (similar protein)
P0A2K1
Tanimoto
0.732
Target protein
KP13_05358

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 293.37 Da
LogP (Crippen) 2.35
H-bond donors 3
H-bond acceptors 2
TPSA 70.91 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.17
Formula C₁₈H₁₉N₃O

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 70.9
  • −1 ≤ LogP ≤ 5 2.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 293.4
  • LogP ≤ 5 2.35
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 70.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChI 
InChI=1S/C18H19N3O/c19-16(18(22)21-11-13-6-2-1-3-7-13)10-14-12-20-17-9-5-4-8-15(14)17/h1-9,12,16,20H,10-11,19H2,(H,21,22)/t16-/m0/s1
InChIKey 
LTLVOJXXQDFIPW-INIZCTEOSA-N

Provenance

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

Method
LigQ sequence
Query
TRP
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)