Ligand profile

ZINC4821679

Virtual-screening candidate from ZINC.

Bound to: KP13_32238 — Ethanolamine ammonia-lyase heavy chain

Via homolog UniProt P0AEJ6 Formula C₁₁H₁₅N₅O₄
Tanimoto 0.97
Mol. weight 281.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4821679
UniProt (similar protein)
P0AEJ6
Tanimoto
0.974
Target protein
KP13_32238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 281.27 Da
LogP (Crippen) -1.59
H-bond donors 4
H-bond acceptors 9
TPSA 139.54 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.55
Formula C₁₁H₁₅N₅O₄

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 139.5
  • −1 ≤ LogP ≤ 5 -1.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 281.3
  • LogP ≤ 5 -1.59
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 139.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C11H15N5O4/c1-4-6(17)7(18)8(19)11(20-4)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,1H3,(H2,12,13,14)/t4-,6-,7+,8+,11-/m1/s1
InChIKey 
METOOOPOWVLDNT-RMBFFGPGSA-N

Provenance

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

Method
LigQ sequence
Query
5AD
Homolog
P0AEJ6

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_32238.

PDB 4

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)