Ligand profile

ZINC31169953

Virtual-screening candidate from ZINC.

Bound to: KP13_00813 — Ribonuclease 3

Via homolog UniProt Q15633 Formula C₂₂H₂₆O₆
Tanimoto 0.83
Mol. weight 386.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31169953
UniProt (similar protein)
Q15633
Tanimoto
0.826
Target protein
KP13_00813

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.44 Da
LogP (Crippen) 4.18
H-bond donors 1
H-bond acceptors 6
TPSA 66.38 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 28
Fraction sp³ C 0.45
Formula C₂₂H₂₆O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 66.4
  • −1 ≤ LogP ≤ 5 4.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 386.4
  • LogP ≤ 5 4.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1O)OCO3)C[C@H](C)[C@@H](C)C2
InChI 
InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12-/m0/s1
InChIKey 
PDDXWOMYBJCSQB-RYUDHWBXSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL463499
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)