Ligand profile

ZINC3175470

Virtual-screening candidate from ZINC.

Bound to: KP13_03707 — hypothetical protein

Via homolog UniProt D0MK34 Formula C₂₄H₁₈N₄O₆
Tanimoto 0.50
Mol. weight 458.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3175470
UniProt (similar protein)
D0MK34
Tanimoto
0.500
Target protein
KP13_03707

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.43 Da
LogP (Crippen) 2.08
H-bond donors 4
H-bond acceptors 6
TPSA 158.58 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 34
Fraction sp³ C 0.08
Formula C₂₄H₁₈N₄O₆

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 158.6
  • −1 ≤ LogP ≤ 5 2.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 458.4
  • LogP ≤ 5 2.08
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 158.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CNC(=O)c1cc(-c2cc(C(=O)NCC(=O)O)c3ccccc3n2)nc2ccccc12
InChI 
InChI=1S/C24H18N4O6/c29-21(30)11-25-23(33)15-9-19(27-17-7-3-1-5-13(15)17)20-10-16(24(34)26-12-22(31)32)14-6-2-4-8-18(14)28-20/h1-10H,11-12H2,(H,25,33)(H,26,34)(H,29,30)(H,31,32)
InChIKey 
KWLREIFFVONONG-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
UN9
Homolog
D0MK34

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_03707.

PDB 4

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

Ligand PDB entry

ZINC 40

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)