Ligand profile

ZINC1568067

Virtual-screening candidate from ZINC.

Bound to: KP13_03996 — 50S ribosomal protein L13

Via homolog UniProt Q8IJZ7 Formula C₁₈H₁₈F₆N₂O
Tanimoto 0.71
Mol. weight 392.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1568067
UniProt (similar protein)
Q8IJZ7
Tanimoto
0.714
Target protein
KP13_03996

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 392.34 Da
LogP (Crippen) 4.84
H-bond donors 2
H-bond acceptors 3
TPSA 45.15 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.50
Formula C₁₈H₁₈F₆N₂O

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 45.1
  • −1 ≤ LogP ≤ 5 4.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 392.3
  • LogP ≤ 5 4.84
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 45.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[C@H](C[C@H]1CCCCN1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChI 
InChI=1S/C18H18F6N2O/c19-17(20,21)13-6-3-5-11-12(9-15(18(22,23)24)26-16(11)13)14(27)8-10-4-1-2-7-25-10/h3,5-6,9-10,14,25,27H,1-2,4,7-8H2/t10-,14-/m1/s1
InChIKey 
YZLLVZLRDRSNKO-QMTHXVAHSA-N

Provenance

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

Method
LigQ nearest_k
Query
YMZ
Homolog
Q8IJZ7

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_03996.

PDB 5

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)