Ligand profile

ZINC1574855

Virtual-screening candidate from ZINC.

Bound to: KP13_00003 — Ribose operon repressor

Via homolog UniProt P0ACP7 Formula C₆H₃F₃N₄O
Tanimoto 0.52
Mol. weight 204.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1574855
UniProt (similar protein)
P0ACP7
Tanimoto
0.516
Target protein
KP13_00003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.11 Da
LogP (Crippen) 0.67
H-bond donors 2
H-bond acceptors 3
TPSA 74.43 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.17
Formula C₆H₃F₃N₄O

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 74.4
  • −1 ≤ LogP ≤ 5 0.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.1
  • LogP ≤ 5 0.67
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 74.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12
InChI 
InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-2-3(13-5)10-1-11-4(2)14/h1H,(H2,10,11,12,13,14)
InChIKey 
AIDIFVVKEBYXLE-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
HPA
Homolog
P0ACP7

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_00003.

PDB 6

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

Ligand PDB entry

ZINC 36

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

Compound Similarity (Tanimoto)