Ligand profile

ZINC2042904

Virtual-screening candidate from ZINC.

Bound to: KP13_04976 — Beta-ketoadipyl-CoA thiolase

Via homolog UniProt I6XHI4 Formula C₂₂H₃₂O₂
Tanimoto 0.73
Mol. weight 328.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2042904
UniProt (similar protein)
I6XHI4
Tanimoto
0.731
Target protein
KP13_04976

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 328.50 Da
LogP (Crippen) 4.97
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 2
Aromatic rings 0 / 4
Heavy atoms 24
Fraction sp³ C 0.82
Formula C₂₂H₃₂O₂

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 34.1
  • −1 ≤ LogP ≤ 5 4.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 328.5
  • LogP ≤ 5 4.97
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](C=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI 
InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14-,17-,18-,19-,20-,21-,22+/m0/s1
InChIKey 
XVPJEGGIGJLDQK-YBQWHCOOSA-N

Provenance

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

Method
LigQ nearest_k
Query
3G6
Homolog
I6XHI4

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_04976.

PDB 11

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)