Ligand profile

ZINC29866093

Virtual-screening candidate from ZINC.

Bound to: KP13_00813 — Ribonuclease 3

Via homolog UniProt Q15633 Formula C₁₆H₁₅N₃O₄
Tanimoto 0.68
Mol. weight 313.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC29866093
UniProt (similar protein)
Q15633
Tanimoto
0.681
Target protein
KP13_00813

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 313.31 Da
LogP (Crippen) 2.95
H-bond donors 0
H-bond acceptors 7
TPSA 91.25 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.25
Formula C₁₆H₁₅N₃O₄

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 91.2
  • −1 ≤ LogP ≤ 5 2.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 313.3
  • LogP ≤ 5 2.95
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 91.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1nnc(COC(=O)c2nc(-c3ccccc3)oc2C)o1
InChI 
InChI=1S/C16H15N3O4/c1-3-12-18-19-13(23-12)9-21-16(20)14-10(2)22-15(17-14)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKey 
IJOLVGJRFIPTCX-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
CHEMBL5178502
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)