Ligand profile

ZINC22055494

Virtual-screening candidate from ZINC.

Bound to: KP13_03698 — Inner membrane transport protein

Via homolog UniProt P0A0J7 Formula C₁₉H₂₁NO₃
Tanimoto 0.81
Mol. weight 311.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22055494
UniProt (similar protein)
P0A0J7
Tanimoto
0.812
Target protein
KP13_03698

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 311.38 Da
LogP (Crippen) 3.19
H-bond donors 1
H-bond acceptors 4
TPSA 39.72 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 23
Fraction sp³ C 0.37
Formula C₁₉H₂₁NO₃

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 39.7
  • −1 ≤ LogP ≤ 5 3.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 311.4
  • LogP ≤ 5 3.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 39.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChI 
InChI=1S/C19H21NO3/c1-2-4-14(5-3-1)17-8-9-20-11-15(17)12-21-16-6-7-18-19(10-16)23-13-22-18/h1-7,10,15,17,20H,8-9,11-13H2/t15-,17-/m0/s1
InChIKey 
VUYNWBMXOQBJAI-RDJZCZTQSA-N

Provenance

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

Method
LigQ nearest_k
Query
8PR
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)