Ligand profile

ZINC104199549

Virtual-screening candidate from ZINC.

Bound to: KP13_00803 — ATP-dependent RNA helicase srmB

Via homolog UniProt Q72GF3 Formula C₁₀H₁₁N₅O₄
Tanimoto 0.77
Mol. weight 265.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104199549
UniProt (similar protein)
Q72GF3
Tanimoto
0.771
Target protein
KP13_00803

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 265.23 Da
LogP (Crippen) -1.64
H-bond donors 3
H-bond acceptors 8
TPSA 131.58 Ų
Rotatable bonds 2
Aromatic rings 2 / 4
Heavy atoms 19
Fraction sp³ C 0.50
Formula C₁₀H₁₁N₅O₄

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 131.6
  • −1 ≤ LogP ≤ 5 -1.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 265.2
  • LogP ≤ 5 -1.64
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 131.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1[nH]c(=O)n2[C@H]1O[C@@H](CO)[C@@H]2O[C@H]21
InChI 
InChI=1S/C10H11N5O4/c11-7-4-8(13-2-12-7)15(10(17)14-4)9-6-5(19-6)3(1-16)18-9/h2-3,5-6,9,16H,1H2,(H,14,17)(H2,11,12,13)/t3-,5-,6+,9-/m0/s1
InChIKey 
BGVOEVFRVVUOBL-HJGQOHIQSA-N

Provenance

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

Method
LigQ nearest_k
Query
8OX
Homolog
Q72GF3

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_00803.

PDB 8

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)