Ligand profile

ZINC65739633

Virtual-screening candidate from ZINC.

Bound to: KP13_03698 — Inner membrane transport protein

Via homolog UniProt P0A0J7 Formula C₂₀H₂₃NO₄
Tanimoto 0.82
Mol. weight 341.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65739633
UniProt (similar protein)
P0A0J7
Tanimoto
0.816
Target protein
KP13_03698

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 341.41 Da
LogP (Crippen) 3.20
H-bond donors 1
H-bond acceptors 5
TPSA 48.95 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 25
Fraction sp³ C 0.40
Formula C₂₀H₂₃NO₄

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 49.0
  • −1 ≤ LogP ≤ 5 3.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 341.4
  • LogP ≤ 5 3.20
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 49.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChI 
InChI=1S/C20H23NO4/c1-22-16-4-2-14(3-5-16)18-8-9-21-11-15(18)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18,21H,8-9,11-13H2,1H3/t15-,18-/m0/s1
InChIKey 
QAQIPFPQZRXDMA-YJBOKZPZSA-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)