Ligand profile

ZINC11754585

Virtual-screening candidate from ZINC.

Bound to: KP13_04369 — Transaminase mtnE

Via homolog UniProt Q56232 Formula C₁₉H₂₁N₃O
Tanimoto 0.68
Mol. weight 307.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11754585
UniProt (similar protein)
Q56232
Tanimoto
0.682
Target protein
KP13_04369

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 307.40 Da
LogP (Crippen) 2.40
H-bond donors 3
H-bond acceptors 2
TPSA 70.91 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.21
Formula C₁₉H₂₁N₃O

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 2.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 307.4
  • LogP ≤ 5 2.40
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • 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)NCCc1ccccc1
InChI 
InChI=1S/C19H21N3O/c20-17(12-15-13-22-18-9-5-4-8-16(15)18)19(23)21-11-10-14-6-2-1-3-7-14/h1-9,13,17,22H,10-12,20H2,(H,21,23)/t17-/m0/s1
InChIKey 
ZMDGEUBVLRIKHL-KRWDZBQOSA-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_04369.

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)