Ligand profile

ZINC22930737

Virtual-screening candidate from ZINC.

Bound to: KP13_04286 — Isoaspartyl peptidase

Via homolog UniProt V7CU13 Formula C₁₀H₁₇N₃O₈
Tanimoto 0.50
Mol. weight 307.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22930737
UniProt (similar protein)
V7CU13
Tanimoto
0.500
Target protein
KP13_04286

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 307.26 Da
LogP (Crippen) -3.04
H-bond donors 7
H-bond acceptors 7
TPSA 199.28 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.60
Formula C₁₀H₁₇N₃O₈

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 199.3
  • −1 ≤ LogP ≤ 5 -3.04
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 307.3
  • LogP ≤ 5 -3.04
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 199.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CN[C@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5+,6-/m1/s1
InChIKey 
XFTWUNOVBCHBJR-NGJCXOISSA-N

Provenance

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

Method
LigQ nearest_k
Query
ASP
Homolog
V7CU13

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_04286.

PDB 5

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

Ligand PDB entry

ChEMBL 5

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

Compound Potency (pchembl)

ZINC 45

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

Compound Similarity (Tanimoto)