Ligand profile

ZINC2983232

Virtual-screening candidate from ZINC.

Bound to: KP13_03831 — Succinyl-diaminopimelate desuccinylase

Via homolog UniProt Q96KP4 Formula C₁₇H₂₄N₂O₄
Tanimoto 0.66
Mol. weight 320.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2983232
UniProt (similar protein)
Q96KP4
Tanimoto
0.659
Target protein
KP13_03831

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.39 Da
LogP (Crippen) 1.35
H-bond donors 3
H-bond acceptors 3
TPSA 95.50 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 23
Fraction sp³ C 0.47
Formula C₁₇H₂₄N₂O₄

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 95.5
  • −1 ≤ LogP ≤ 5 1.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 320.4
  • LogP ≤ 5 1.35
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 95.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI 
InChI=1S/C17H24N2O4/c1-11(2)9-15(17(22)23)19-16(21)14(18-12(3)20)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t14-,15-/m0/s1
InChIKey 
XFTSMQGDJZQTIB-GJZGRUSLSA-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)