Ligand profile

ZINC2528579

Virtual-screening candidate from ZINC.

Bound to: KP13_03252 — putative transporter protein

Via homolog UniProt Q9KNE0 Formula C₂₄H₁₅N₃O₆
Tanimoto 0.63
Mol. weight 441.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2528579
UniProt (similar protein)
Q9KNE0
Tanimoto
0.632
Target protein
KP13_03252

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 441.40 Da
LogP (Crippen) 3.97
H-bond donors 3
H-bond acceptors 6
TPSA 150.57 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 33
Fraction sp³ C 0.00
Formula C₂₄H₁₅N₃O₆

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 150.6
  • −1 ≤ LogP ≤ 5 3.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 441.4
  • LogP ≤ 5 3.97
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 150.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(-c2nc(-c3ccc(C(=O)O)cc3)nc(-c3ccc(C(=O)O)cc3)n2)cc1
InChI 
InChI=1S/C24H15N3O6/c28-22(29)16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)23(30)31)27-21(26-19)15-5-11-18(12-6-15)24(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33)
InChIKey 
MSFXUHUYNSYIDR-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
UB7
Homolog
Q9KNE0

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_03252.

PDB 6

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)