Ligand profile

ZINC100735707

Virtual-screening candidate from ZINC.

Bound to: KP13_31772 — 30S ribosomal protein S12

Via homolog UniProt P0CX29 Formula C₂₁H₄₃N₅O₇
Tanimoto 0.83
Mol. weight 477.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100735707
UniProt (similar protein)
P0CX29
Tanimoto
0.828
Target protein
KP13_31772

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 477.60 Da
LogP (Crippen) -3.33
H-bond donors 8
H-bond acceptors 12
TPSA 199.73 Ų
Rotatable bonds 8
Aromatic rings 0 / 3
Heavy atoms 33
Fraction sp³ C 1.00
Formula C₂₁H₄₃N₅O₇

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 199.7
  • −1 ≤ LogP ≤ 5 -3.33
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 477.6
  • LogP ≤ 5 -3.33
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 199.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
InChI 
InChI=1S/C21H43N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h10-20,25-29H,4-9,22-24H2,1-3H3/t10-,11+,12-,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
InChIKey 
NZGMVSJQULXLHF-RAKCNUBFSA-N

Provenance

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

Method
LigQ nearest_k
Query
LLL
Homolog
P0CX29

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)