Ligand profile

ZINC220133900

Virtual-screening candidate from ZINC.

Bound to: KP13_00468 — Curved DNA-binding protein

Via homolog UniProt Q9NXW2 Formula C₁₉H₁₃F₃N₆O
Tanimoto 0.54
Mol. weight 398.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC220133900
UniProt (similar protein)
Q9NXW2
Tanimoto
0.538
Target protein
KP13_00468

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 398.35 Da
LogP (Crippen) 3.77
H-bond donors 1
H-bond acceptors 6
TPSA 85.07 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.11
Formula C₁₉H₁₃F₃N₆O

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 85.1
  • −1 ≤ LogP ≤ 5 3.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 398.3
  • LogP ≤ 5 3.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 85.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc2nc(-c3cccnc3)nn2cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChI 
InChI=1S/C19H13F3N6O/c1-11-15(17(29)25-14-6-2-5-13(8-14)19(20,21)22)10-28-18(24-11)26-16(27-28)12-4-3-7-23-9-12/h2-10H,1H3,(H,25,29)
InChIKey 
KKXHHOCPHHKXEZ-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
DWT
Homolog
Q9NXW2

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_00468.

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 5

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

Compound Similarity (Tanimoto)