Ligand profile

ZINC34633392

Virtual-screening candidate from ZINC.

Bound to: KP13_00813 — Ribonuclease 3

Via homolog UniProt Q15633 Formula C₁₃H₁₅N₃O₄
Tanimoto 0.73
Mol. weight 277.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34633392
UniProt (similar protein)
Q15633
Tanimoto
0.727
Target protein
KP13_00813

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 277.28 Da
LogP (Crippen) 1.81
H-bond donors 2
H-bond acceptors 7
TPSA 99.61 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.23
Formula C₁₃H₁₅N₃O₄

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 99.6
  • −1 ≤ LogP ≤ 5 1.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 277.3
  • LogP ≤ 5 1.81
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 99.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1NN
InChI 
InChI=1S/C13H15N3O4/c1-3-19-13(17)10-12(16-14)20-11(15-10)8-4-6-9(18-2)7-5-8/h4-7,16H,3,14H2,1-2H3
InChIKey 
DXSPJKJCVYHKCQ-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
CHEMBL5170759
Homolog
Q15633

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_00813.

PDB 1

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

Ligand PDB entry

ChEMBL 9

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)