Ligand profile

ZINC57122089

Virtual-screening candidate from ZINC.

Bound to: KP13_03848 — Ethanolamine utilization protein eutE

Via homolog UniProt P47895 Formula C₂₆H₂₉ClN₆O₂
Tanimoto 0.83
Mol. weight 493.01 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC57122089
UniProt (similar protein)
P47895
Tanimoto
0.828
Target protein
KP13_03848

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 493.01 Da
LogP (Crippen) 2.77
H-bond donors 0
H-bond acceptors 8
TPSA 68.30 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 35
Fraction sp³ C 0.35
Formula C₂₆H₂₉ClN₆O₂

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 68.3
  • −1 ≤ LogP ≤ 5 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 493.0
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 68.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(Cn2c(CN3CCN(c4cccc(Cl)c4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChI 
InChI=1S/C26H29ClN6O2/c1-18-7-9-19(10-8-18)16-33-22(28-24-23(33)25(34)30(3)26(35)29(24)2)17-31-11-13-32(14-12-31)21-6-4-5-20(27)15-21/h4-10,15H,11-14,16-17H2,1-3H3
InChIKey 
OEXZBUAVBZWNTL-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3416559
Homolog
P47895

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_03848.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 80

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)