Ligand profile

ZINC1572963

Virtual-screening candidate from ZINC.

Bound to: KP13_03996 — 50S ribosomal protein L13

Via homolog UniProt Q8IJZ7 Formula C₁₆H₁₅Cl₂F₃N₂O
Tanimoto 0.64
Mol. weight 379.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1572963
UniProt (similar protein)
Q8IJZ7
Tanimoto
0.643
Target protein
KP13_03996

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.21 Da
LogP (Crippen) 4.74
H-bond donors 2
H-bond acceptors 3
TPSA 45.15 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.44
Formula C₁₆H₁₅Cl₂F₃N₂O

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 45.2
  • −1 ≤ LogP ≤ 5 4.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 379.2
  • LogP ≤ 5 4.74
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 45.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[C@H](c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12)[C@@H]1CCCCN1
InChI 
InChI=1S/C16H15Cl2F3N2O/c17-8-5-9-10(15(24)12-3-1-2-4-22-12)7-13(16(19,20)21)23-14(9)11(18)6-8/h5-7,12,15,22,24H,1-4H2/t12-,15+/m0/s1
InChIKey 
GBOMJGJESBMUBL-SWLSCSKDSA-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)