Ligand profile

ZINC819967381

Virtual-screening candidate from ZINC.

Bound to: KP13_05482 — Hydantoin racemase

Via homolog UniProt A6T9E8 Formula C₁₁H₁₇N₃O₅
Tanimoto 0.50
Mol. weight 271.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC819967381
UniProt (similar protein)
A6T9E8
Tanimoto
0.500
Target protein
KP13_05482

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.27 Da
LogP (Crippen) -0.80
H-bond donors 4
H-bond acceptors 4
TPSA 124.60 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 0.64
Formula C₁₁H₁₇N₃O₅

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 124.6
  • −1 ≤ LogP ≤ 5 -0.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.3
  • LogP ≤ 5 -0.80
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 124.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@@H](NC(=O)C[C@@H]1NC(=O)NC1=O)C(=O)O
InChI 
InChI=1S/C11H17N3O5/c1-5(2)3-7(10(17)18)12-8(15)4-6-9(16)14-11(19)13-6/h5-7H,3-4H2,1-2H3,(H,12,15)(H,17,18)(H2,13,14,16,19)/t6-,7+/m0/s1
InChIKey 
UMFPPVCSUHKAAT-NKWVEPMBSA-N

Provenance

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

Method
LigQ sequence
Query
5HY
Homolog
A6T9E8

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_05482.

PDB 2

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

Ligand PDB entry

ZINC 35

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

Compound Similarity (Tanimoto)