Ligand profile

ZINC39290862

Virtual-screening candidate from ZINC.

Bound to: KP13_00813 — Ribonuclease 3

Via homolog UniProt Q15633 Formula C₁₁H₈ClFN₂O₃
Tanimoto 0.65
Mol. weight 270.65 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39290862
UniProt (similar protein)
Q15633
Tanimoto
0.654
Target protein
KP13_00813

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.65 Da
LogP (Crippen) 1.91
H-bond donors 1
H-bond acceptors 4
TPSA 72.19 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.18
Formula C₁₁H₈ClFN₂O₃

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 72.2
  • −1 ≤ LogP ≤ 5 1.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.6
  • LogP ≤ 5 1.91
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 72.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)nc21
InChI 
InChI=1S/C11H8ClFN2O3/c1-2-15-4-6(11(17)18)8(16)5-3-7(13)9(12)14-10(5)15/h3-4H,2H2,1H3,(H,17,18)
InChIKey 
LJYJAEQCLXAHFQ-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
CHEMBL826
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)