Ligand profile

ZINC95572961

Virtual-screening candidate from ZINC.

Bound to: KP13_03831 — Succinyl-diaminopimelate desuccinylase

Via homolog UniProt Q96KP4 Formula C₁₇H₂₇N₃O₃
Tanimoto 0.83
Mol. weight 321.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95572961
UniProt (similar protein)
Q96KP4
Tanimoto
0.829
Target protein
KP13_03831

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 321.42 Da
LogP (Crippen) 0.19
H-bond donors 4
H-bond acceptors 4
TPSA 104.45 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 23
Fraction sp³ C 0.53
Formula C₁₇H₂₇N₃O₃

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 104.5
  • −1 ≤ LogP ≤ 5 0.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 321.4
  • LogP ≤ 5 0.19
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 104.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChI 
InChI=1S/C17H27N3O3/c1-11(2)9-14(16(22)19-3)20-17(23)15(21)13(18)10-12-7-5-4-6-8-12/h4-8,11,13-15,21H,9-10,18H2,1-3H3,(H,19,22)(H,20,23)/t13-,14+,15+/m1/s1
InChIKey 
WXXGFNCJBKSHFH-ILXRZTDVSA-N

Provenance

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

Method
LigQ nearest_k
Query
BES
Homolog
Q96KP4

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_03831.

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)