Ligand profile

ZINC7998083

Virtual-screening candidate from ZINC.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt Q8KES3 Formula C₁₀H₁₃N₅O₄
Tanimoto 0.85
Mol. weight 267.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7998083
UniProt (similar protein)
Q8KES3
Tanimoto
0.850
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.25 Da
LogP (Crippen) -1.93
H-bond donors 5
H-bond acceptors 8
TPSA 158.24 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.40
Formula C₁₀H₁₃N₅O₄

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 158.2
  • −1 ≤ LogP ≤ 5 -1.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.2
  • LogP ≤ 5 -1.93
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 158.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](O)[C@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1
InChI 
InChI=1S/C10H13N5O4/c1-3(16)6(17)7(18)4-2-12-8-5(13-4)9(19)15-10(11)14-8/h2-3,6-7,16-18H,1H3,(H3,11,12,14,15,19)/t3-,6-,7-/m0/s1
InChIKey 
QSVZLFABRHDXRR-ZIMNBKJVSA-N

Provenance

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

Method
LigQ nearest_k
Query
BIO
Homolog
Q8KES3

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_04562.

PDB 2

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

Ligand PDB entry

ChEMBL 100

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)