Ligand profile

ZINC72399900

Virtual-screening candidate from ZINC.

Bound to: KP13_00976 — 2-succinyl-6-hydroxy-2, 4-cyclohexadiene-1-carboxylate synthase

Via homolog UniProt Q8R2Y0 Formula C₁₇H₃₂O₃
Tanimoto 0.63
Mol. weight 284.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC72399900
UniProt (similar protein)
Q8R2Y0
Tanimoto
0.634
Target protein
KP13_00976

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.44 Da
LogP (Crippen) 4.63
H-bond donors 0
H-bond acceptors 3
TPSA 38.83 Ų
Rotatable bonds 14
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 0.94
Formula C₁₇H₃₂O₃

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 38.8
  • −1 ≤ LogP ≤ 5 4.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.4
  • LogP ≤ 5 4.63
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 38.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCC(=O)OC[C@H]1CO1
InChI 
InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(18)20-15-16-14-19-16/h16H,2-15H2,1H3/t16-/m1/s1
InChIKey 
WVRMZLGUSWWTOZ-MRXNPFEDSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL396951
Homolog
Q8R2Y0

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_00976.

PDB 2

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

Ligand PDB entry

ChEMBL 100

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)