Ligand profile

ZINC12428236

Virtual-screening candidate from ZINC.

Bound to: KP13_00003 — Ribose operon repressor

Via homolog UniProt P0ACP7 Formula C₉H₈N₆O₂
Tanimoto 0.53
Mol. weight 232.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12428236
UniProt (similar protein)
P0ACP7
Tanimoto
0.529
Target protein
KP13_00003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.20 Da
LogP (Crippen) -0.74
H-bond donors 5
H-bond acceptors 5
TPSA 146.44 Ų
Rotatable bonds 0
Aromatic rings 3 / 3
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₉H₈N₆O₂

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 146.4
  • −1 ≤ LogP ≤ 5 -0.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.2
  • LogP ≤ 5 -0.74
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 146.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c2nc[nH]c2c(N)c2[nH]c(=O)c(=O)[nH]c12
InChI 
InChI=1S/C9H8N6O2/c10-2-4-5(13-1-12-4)3(11)7-6(2)14-8(16)9(17)15-7/h1H,10-11H2,(H,12,13)(H,14,16)(H,15,17)
InChIKey 
QYYDRCFHFRPYJQ-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
GUN
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)