Ligand profile

ZINC2113938

Virtual-screening candidate from ZINC.

Bound to: KP13_05435 — putative permease

Via homolog UniProt D6R8X8 Formula C₂₂H₂₀N₄O₂
Tanimoto 0.80
Mol. weight 372.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2113938
UniProt (similar protein)
D6R8X8
Tanimoto
0.800
Target protein
KP13_05435

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.43 Da
LogP (Crippen) 2.42
H-bond donors 4
H-bond acceptors 2
TPSA 89.78 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 28
Fraction sp³ C 0.18
Formula C₂₂H₂₀N₄O₂

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 89.8
  • −1 ≤ LogP ≤ 5 2.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.4
  • LogP ≤ 5 2.42
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 89.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]1Cc1c[nH]c2ccccc12
InChI 
InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20-/m1/s1
InChIKey 
DNHODRZUCGXYKU-WOJBJXKFSA-N

Provenance

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

Method
LigQ nearest_k
Query
I5H
Homolog
D6R8X8

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_05435.

PDB 5

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)