Ligand profile

ZINC5160811

Virtual-screening candidate from ZINC.

Bound to: KP13_03698 — Inner membrane transport protein

Via homolog UniProt P0A0J7 Formula C₁₉H₂₀O₅
Tanimoto 0.81
Mol. weight 328.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5160811
UniProt (similar protein)
P0A0J7
Tanimoto
0.806
Target protein
KP13_03698

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 328.36 Da
LogP (Crippen) 3.62
H-bond donors 0
H-bond acceptors 5
TPSA 53.99 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.21
Formula C₁₉H₂₀O₅

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 54.0
  • −1 ≤ LogP ≤ 5 3.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 328.4
  • LogP ≤ 5 3.62
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 54.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(/C=C\C(=O)c2ccc(OC)c(OC)c2)cc1OC
InChI 
InChI=1S/C19H20O5/c1-21-16-9-6-13(11-18(16)23-3)5-8-15(20)14-7-10-17(22-2)19(12-14)24-4/h5-12H,1-4H3/b8-5-
InChIKey 
NLVWDGQCMVBWDD-YVMONPNESA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2158995
Homolog
P0A0J7

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_03698.

ChEMBL 85

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)