Ligand profile

ZINC1482118

Virtual-screening candidate from ZINC.

Bound to: KP13_04258 — Oxygen-insensitive NADPH nitroreductase

Via homolog UniProt P17117 Formula C₉H₈N₄O₆
Tanimoto 0.60
Mol. weight 268.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1482118
UniProt (similar protein)
P17117
Tanimoto
0.600
Target protein
KP13_04258

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 268.18 Da
LogP (Crippen) -0.26
H-bond donors 1
H-bond acceptors 7
TPSA 129.49 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.22
Formula C₉H₈N₄O₆

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 129.5
  • −1 ≤ LogP ≤ 5 -0.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 268.2
  • LogP ≤ 5 -0.26
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 129.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1CO
InChI 
InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2/b10-3+
InChIKey 
UIDWQGRXEVDFCA-XCVCLJGOSA-N

Provenance

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

Method
LigQ nearest_k
Query
U6Z
Homolog
P17117

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_04258.

PDB 2

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

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)