Ligand profile

ZINC17107643

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 C₁₀H₁₆N₇O₅P
Tanimoto 0.63
Mol. weight 345.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17107643
UniProt (similar protein)
P76256
Tanimoto
0.627
Target protein
HT085_RS00155

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 345.26 Da
LogP (Crippen) -1.93
H-bond donors 5
H-bond acceptors 10
TPSA 197.65 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.50
Formula C₁₀H₁₆N₇O₅P

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 197.6
  • −1 ≤ LogP ≤ 5 -1.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 345.3
  • LogP ≤ 5 -1.93
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 197.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C10H16N7O5P/c11-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(22-10)1-21-23(12,13)20/h2-4,6-7,10,18-19H,1H2,(H2,11,14,15)(H4,12,13,20)/t4-,6-,7+,10-/m1/s1
InChIKey 
OPWIOJXVAPJXSD-UHTZMRCNSA-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)