Ligand profile

ZINC39831468

Virtual-screening candidate from ZINC.

Bound to: KP13_04607 — 4-hydroxy-2-oxovalerate aldolase

Via homolog UniProt Q8F3Q1 Formula C₁₈H₃₅N₃O₄
Tanimoto 0.55
Mol. weight 357.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39831468
UniProt (similar protein)
Q8F3Q1
Tanimoto
0.548
Target protein
KP13_04607

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.50 Da
LogP (Crippen) 1.51
H-bond donors 4
H-bond acceptors 4
TPSA 121.52 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.83
Formula C₁₈H₃₅N₃O₄

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 121.5
  • −1 ≤ LogP ≤ 5 1.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 357.5
  • LogP ≤ 5 1.51
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 121.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC
InChI 
InChI=1S/C18H35N3O4/c1-7-10(4)13(19)16(22)20-14(11(5)8-2)17(23)21-15(18(24)25)12(6)9-3/h10-15H,7-9,19H2,1-6H3,(H,20,22)(H,21,23)(H,24,25)/t10-,11+,12-,13-,14-,15-/m0/s1
InChIKey 
BBQABUDWDUKJMB-IWTMDLJTSA-N

Provenance

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

Method
LigQ nearest_k
Query
ILE
Homolog
Q8F3Q1

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_04607.

PDB 5

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

Ligand PDB entry

ZINC 45

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

Compound Similarity (Tanimoto)