Ligand profile

ZINC15835479

Virtual-screening candidate from ZINC.

Bound to: KP13_00363 — LpxA-like domain-containing transferase

Via homolog UniProt P21645 Formula C₂₆H₂₆N₂O₄
Tanimoto 0.71
Mol. weight 430.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15835479
UniProt (similar protein)
P21645
Tanimoto
0.712
Target protein
KP13_00363

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.50 Da
LogP (Crippen) 4.81
H-bond donors 1
H-bond acceptors 4
TPSA 63.79 Ų
Rotatable bonds 8
Aromatic rings 4 / 4
Heavy atoms 32
Fraction sp³ C 0.19
Formula C₂₆H₂₆N₂O₄

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 63.8
  • −1 ≤ LogP ≤ 5 4.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 430.5
  • LogP ≤ 5 4.81
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 63.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc([C@H](c2c[nH]c3ccccc23)N(C)C(=O)COc2ccccc2OC)cc1
InChI 
InChI=1S/C26H26N2O4/c1-28(25(29)17-32-24-11-7-6-10-23(24)31-3)26(18-12-14-19(30-2)15-13-18)21-16-27-22-9-5-4-8-20(21)22/h4-16,26-27H,17H2,1-3H3/t26-/m1/s1
InChIKey 
NCWVNJSAIUKQEI-AREMUKBSSA-N

Provenance

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

Method
LigQ nearest_k
Query
O4P
Homolog
P21645

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_00363.

PDB 16

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)