Ligand profile

ASD

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_03694 — hypothetical protein

Via homolog PDB 4at2 UniProt Q0S4Q9 Formula C₁₉H₂₆O₂
Mol. weight 286.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ASD
PDB
4at2
UniProt (similar protein)
Q0S4Q9
Target protein
KP13_03694

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.41 Da
LogP (Crippen) 4.09
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 0
Aromatic rings 0 / 4
Heavy atoms 21
Fraction sp³ C 0.79
Formula C₁₉H₂₆O₂

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 4.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.4
  • LogP ≤ 5 4.09
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
InChI 
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKey 
AEMFNILZOJDQLW-QAGGRKNESA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00890

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_03694.

PDB 5

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)