Ligand profile

ZINC5049572

Virtual-screening candidate from ZINC.

Bound to: KP13_00468 — Curved DNA-binding protein

Via homolog UniProt Q9NXW2 Formula C₁₇H₁₅F₃N₂O₂
Tanimoto 0.51
Mol. weight 336.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5049572
UniProt (similar protein)
Q9NXW2
Tanimoto
0.507
Target protein
KP13_00468

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.31 Da
LogP (Crippen) 4.22
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.18
Formula C₁₇H₁₅F₃N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 4.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.3
  • LogP ≤ 5 4.22
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C
InChI 
InChI=1S/C17H15F3N2O2/c1-10-6-7-12(8-15(10)21-11(2)23)16(24)22-14-5-3-4-13(9-14)17(18,19)20/h3-9H,1-2H3,(H,21,23)(H,22,24)
InChIKey 
ZXDUXYZOAQGEIW-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)