Ligand profile

ZINC56758

Virtual-screening candidate from ZINC.

Bound to: KP13_05358 — Tryptophan synthase beta chain

Via homolog UniProt P0A2K1 Formula C₁₆H₂₀N₂O₃
Tanimoto 0.77
Mol. weight 288.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC56758
UniProt (similar protein)
P0A2K1
Tanimoto
0.767
Target protein
KP13_05358

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.35 Da
LogP (Crippen) 2.33
H-bond donors 3
H-bond acceptors 2
TPSA 82.19 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.38
Formula C₁₆H₂₀N₂O₃

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 82.2
  • −1 ≤ LogP ≤ 5 2.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.3
  • LogP ≤ 5 2.33
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 82.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChI 
InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKey 
HCZNPUHZYPPINM-AWEZNQCLSA-N

Provenance

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

Method
LigQ sequence
Query
IAD
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)