Ligand profile

ZINC13516347

Virtual-screening candidate from ZINC.

Bound to: KP13_05031 — Fumarate nitrate reduction regulatory protein

Via homolog UniProt C3SQJ7 Formula C₁₂H₁₂N₅O₆P
Tanimoto 0.60
Mol. weight 353.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13516347
UniProt (similar protein)
C3SQJ7
Tanimoto
0.600
Target protein
KP13_05031

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 353.23 Da
LogP (Crippen) -0.15
H-bond donors 2
H-bond acceptors 10
TPSA 133.23 Ų
Rotatable bonds 1
Aromatic rings 3 / 5
Heavy atoms 24
Fraction sp³ C 0.42
Formula C₁₂H₁₂N₅O₆P

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 133.2
  • −1 ≤ LogP ≤ 5 -0.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 353.2
  • LogP ≤ 5 -0.15
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 133.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[P@]1(O)OC[C@H]2O[C@@H](n3cnc4c3ncn3ccnc43)[C@H](O)[C@@H]2O1
InChI 
InChI=1S/C12H12N5O6P/c18-8-9-6(3-21-24(19,20)23-9)22-12(8)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18H,3H2,(H,19,20)/t6-,8-,9-,12-/m1/s1
InChIKey 
YQXDYNIFOXNXEP-WOUKDFQISA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
PCG
Homolog
C3SQJ7

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_05031.

PDB 6

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)