Ligand profile

ZINC40860752

Virtual-screening candidate from ZINC.

Bound to: KP13_05459 — L-Ala-D/L-Glu epimerase

Via homolog UniProt Q81IL5 Formula C₁₂H₂₁N₃O₇
Tanimoto 0.71
Mol. weight 319.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC40860752
UniProt (similar protein)
Q81IL5
Tanimoto
0.706
Target protein
KP13_05459

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 319.31 Da
LogP (Crippen) -0.81
H-bond donors 6
H-bond acceptors 5
TPSA 179.05 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.67
Formula C₁₂H₂₁N₃O₇

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 179.0
  • −1 ≤ LogP ≤ 5 -0.81
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 319.3
  • LogP ≤ 5 -0.81
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 179.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C12H21N3O7/c13-6-2-1-3-7(10(18)19)14-12(22)15-8(11(20)21)4-5-9(16)17/h7-8H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)(H2,14,15,22)/t7-,8-/m0/s1
InChIKey 
ZZASEPMMGWJWOV-YUMQZZPRSA-N

Provenance

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

Method
LigQ nearest_k
Query
NSK
Homolog
Q81IL5

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_05459.

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)