Ligand profile

ZINC25995248

Virtual-screening candidate from ZINC.

Bound to: KP13_02344 — moeB family protein

Via homolog UniProt Q8TBC4 Formula C₁₉H₂₁N₅O₄
Tanimoto 0.76
Mol. weight 383.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC25995248
UniProt (similar protein)
Q8TBC4
Tanimoto
0.761
Target protein
KP13_02344

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 383.41 Da
LogP (Crippen) 0.54
H-bond donors 4
H-bond acceptors 9
TPSA 125.55 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 28
Fraction sp³ C 0.42
Formula C₁₉H₂₁N₅O₄

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 125.6
  • −1 ≤ LogP ≤ 5 0.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 383.4
  • LogP ≤ 5 0.54
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 125.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13+,15-,16+,19+/m1/s1
InChIKey 
FSKMJUWPFLDDRS-XWRAYQHHSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2017005
Homolog
Q8TBC4

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_02344.

PDB 10

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

Ligand PDB entry

ChEMBL 31

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)