Ligand profile

ZINC245256948

Virtual-screening candidate from ZINC.

Bound to: KP13_31772 — 30S ribosomal protein S12

Via homolog UniProt Q5SHN3 Formula C₁₄H₂₄N₂O₇
Tanimoto 1.00
Mol. weight 332.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC245256948
UniProt (similar protein)
Q5SHN3
Tanimoto
1.000
Target protein
KP13_31772

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.35 Da
LogP (Crippen) -2.93
H-bond donors 5
H-bond acceptors 9
TPSA 129.51 Ų
Rotatable bonds 2
Aromatic rings 0 / 3
Heavy atoms 23
Fraction sp³ C 0.93
Formula C₁₄H₂₄N₂O₇

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 129.5
  • −1 ≤ LogP ≤ 5 -2.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.4
  • LogP ≤ 5 -2.93
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 129.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12
InChI 
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7+,8-,9-,10-,11-,12+,13+,14+/m0/s1
InChIKey 
UNFWWIHTNXNPBV-PCCVNYQASA-N

Provenance

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

Method
LigQ nearest_k
Query
SCM
Homolog
Q5SHN3

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_31772.

PDB 13

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

Ligand PDB entry

ChEMBL 2

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)