Ligand profile

ZINC193616

Virtual-screening candidate from ZINC.

Bound to: KP13_03745 — putative aminotransferase

Via homolog UniProt Q56232 Formula C₁₇H₁₇N₃O
Tanimoto 0.71
Mol. weight 279.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC193616
UniProt (similar protein)
Q56232
Tanimoto
0.707
Target protein
KP13_03745

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 279.34 Da
LogP (Crippen) 2.68
H-bond donors 3
H-bond acceptors 2
TPSA 70.91 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.12
Formula C₁₇H₁₇N₃O

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 2.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 279.3
  • LogP ≤ 5 2.68
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • 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)Nc1ccccc1
InChI 
InChI=1S/C17H17N3O/c18-15(17(21)20-13-6-2-1-3-7-13)10-12-11-19-16-9-5-4-8-14(12)16/h1-9,11,15,19H,10,18H2,(H,20,21)/t15-/m1/s1
InChIKey 
RZMUABAAIKIJCD-OAHLLOKOSA-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)