Ligand profile

ZINC35085188

Virtual-screening candidate from ZINC.

Bound to: KP13_31594 — putative tannase/feruloyl esterase

Via homolog UniProt A0A0K8P8E7 Formula C₁₃H₁₇NO₃
Tanimoto 0.62
Mol. weight 235.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35085188
UniProt (similar protein)
A0A0K8P8E7
Tanimoto
0.625
Target protein
KP13_31594

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.28 Da
LogP (Crippen) 2.16
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.38
Formula C₁₃H₁₇NO₃

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 66.4
  • −1 ≤ LogP ≤ 5 2.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.3
  • LogP ≤ 5 2.16
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CCNC(=O)c1ccc(C(=O)O)cc1
InChI 
InChI=1S/C13H17NO3/c1-9(2)7-8-14-12(15)10-3-5-11(6-4-10)13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKey 
KTZBSVRZTIMLKQ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
J1K
Homolog
A0A0K8P8E7

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_31594.

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)