Ligand profile

ZINC5486740

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00155 — tRNA (adenosine(37)-N6)-threonylcarbamoyltransferase complex dimerization subunit type 1 TsaB

Via homolog UniProt P76256 Formula C₁₄H₂₂N₅O₇P
Tanimoto 0.61
Mol. weight 403.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5486740
UniProt (similar protein)
P76256
Tanimoto
0.614
Target protein
HT085_RS00155

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 403.33 Da
LogP (Crippen) 0.23
H-bond donors 3
H-bond acceptors 12
TPSA 164.07 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.64
Formula C₁₄H₂₂N₅O₇P

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 164.1
  • −1 ≤ LogP ≤ 5 0.23
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 403.3
  • LogP ≤ 5 0.23
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 164.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C14H22N5O7P/c1-3-23-27(22,24-4-2)25-5-8-10(20)11(21)14(26-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20-21H,3-5H2,1-2H3,(H2,15,16,17)/t8-,10+,11-,14+/m0/s1
InChIKey 
ONQOSLXEHJWXGZ-WQURNTSKSA-N

Provenance

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

Method
LigQ nearest_k
Query
QCB
Homolog
P76256

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00155.

PDB 4

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)