Ligand profile

ZINC4899712

Virtual-screening candidate from ZINC.

Bound to: KP13_03018 — Imidazolonepropionase

Via homolog UniProt A0KF84 Formula C₁₀H₁₄N₂O₆
Tanimoto 0.70
Mol. weight 258.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4899712
UniProt (similar protein)
A0KF84
Tanimoto
0.704
Target protein
KP13_03018

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 258.23 Da
LogP (Crippen) -1.30
H-bond donors 4
H-bond acceptors 4
TPSA 132.80 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 18
Fraction sp³ C 0.60
Formula C₁₀H₁₄N₂O₆

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 132.8
  • −1 ≤ LogP ≤ 5 -1.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 258.2
  • LogP ≤ 5 -1.30
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 132.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O
InChI 
InChI=1S/C10H14N2O6/c13-7(14)3-1-5-9(17)12-6(10(18)11-5)2-4-8(15)16/h5-6H,1-4H2,(H,11,18)(H,12,17)(H,13,14)(H,15,16)/t5-,6-/m0/s1
InChIKey 
NDCKGUDRHBPJAQ-WDSKDSINSA-N

Provenance

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

Method
LigQ nearest_k
Query
DI6
Homolog
A0KF84

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_03018.

PDB 4

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

Ligand PDB entry

ChEMBL 3

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)