Ligand profile

ZINC237154739

Virtual-screening candidate from ZINC.

Bound to: KP13_03831 — Succinyl-diaminopimelate desuccinylase

Via homolog UniProt Q9JYL2 Formula C₁₀H₁₇NO₄
Tanimoto 0.68
Mol. weight 215.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC237154739
UniProt (similar protein)
Q9JYL2
Tanimoto
0.684
Target protein
KP13_03831

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.25 Da
LogP (Crippen) 0.34
H-bond donors 1
H-bond acceptors 3
TPSA 66.84 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.80
Formula C₁₀H₁₇NO₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 66.8
  • −1 ≤ LogP ≤ 5 0.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.2
  • LogP ≤ 5 0.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChI 
InChI=1S/C10H17NO4/c1-7(6-15-2)9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/t7-,8+/m1/s1
InChIKey 
GSFCXMREWBCMGR-SFYZADRCSA-N

Provenance

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

Method
LigQ nearest_k
Query
X8Z
Homolog
Q9JYL2

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)