Ligand profile

ZINC103544567

Virtual-screening candidate from ZINC.

Bound to: KP13_01394 — Protein pemK

Via homolog UniProt P0AE70 Formula C₂₆H₁₈N₄O₃
Tanimoto 0.61
Mol. weight 434.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC103544567
UniProt (similar protein)
P0AE70
Tanimoto
0.613
Target protein
KP13_01394

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.46 Da
LogP (Crippen) 2.78
H-bond donors 1
H-bond acceptors 6
TPSA 102.63 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 33
Fraction sp³ C 0.12
Formula C₂₆H₁₈N₄O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 102.6
  • −1 ≤ LogP ≤ 5 2.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 434.5
  • LogP ≤ 5 2.78
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 102.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1ccc(N2C(=O)[C@H]3NN=C(C(=O)C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)cc1
InChI 
InChI=1S/C26H18N4O3/c27-15-16-11-13-19(14-12-16)30-25(32)21-22(28-29-23(21)26(30)33)24(31)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20-21,23,29H/t21-,23-/m0/s1
InChIKey 
FQMOLCNZCLNJKB-GMAHTHKFSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1324227
Homolog
P0AE70

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_01394.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

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)