Ligand profile

ZINC8615502

Virtual-screening candidate from ZINC.

Bound to: KP13_00003 — Ribose operon repressor

Via homolog UniProt P0ACP7 Formula C₁₀H₆N₈S
Tanimoto 0.55
Mol. weight 270.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8615502
UniProt (similar protein)
P0ACP7
Tanimoto
0.552
Target protein
KP13_00003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.28 Da
LogP (Crippen) 1.17
H-bond donors 2
H-bond acceptors 7
TPSA 108.92 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₀H₆N₈S

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 108.9
  • −1 ≤ LogP ≤ 5 1.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.3
  • LogP ≤ 5 1.17
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 108.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(Sc2ncnc3nc[nH]c23)c2[nH]cnc2n1
InChI 
InChI=1S/C10H6N8S/c1-11-5-7(13-1)15-3-17-9(5)19-10-6-8(14-2-12-6)16-4-18-10/h1-4H,(H,11,13,15,17)(H,12,14,16,18)
InChIKey 
RRQKBHIMPMKQDM-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
6MP
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)