Ligand profile

ZINC32189073

Virtual-screening candidate from ZINC.

Bound to: KP13_03745 — putative aminotransferase

Via homolog UniProt Q56232 Formula C₁₁H₁₂N₂O₃
Tanimoto 0.69
Mol. weight 220.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32189073
UniProt (similar protein)
Q56232
Tanimoto
0.692
Target protein
KP13_03745

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.23 Da
LogP (Crippen) 0.83
H-bond donors 4
H-bond acceptors 3
TPSA 99.34 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.18
Formula C₁₁H₁₂N₂O₃

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 99.3
  • −1 ≤ LogP ≤ 5 0.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 220.2
  • LogP ≤ 5 0.83
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 99.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](Cc1c[nH]c2cccc(O)c12)C(=O)O
InChI 
InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/t7-/m1/s1
InChIKey 
QSHLMQDRPXXYEE-SSDOTTSWSA-N

Provenance

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

Method
LigQ nearest_k
Query
TRP
Homolog
Q56232

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_03745.

PDB 7

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)