Ligand profile

QCB

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 6z81 UniProt P76256 Formula C₁₆H₂₃N₆O₁₀P
Mol. weight 490.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
QCB
PDB
6z81
UniProt (similar protein)
P76256
Target protein
HT085_RS00155

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 490.37 Da
LogP (Crippen) -2.82
H-bond donors 7
H-bond acceptors 13
TPSA 252.47 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 33
Fraction sp³ C 0.56
Formula C₁₆H₂₃N₆O₁₀P

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 252.5
  • −1 ≤ LogP ≤ 5 -2.82
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 490.4
  • LogP ≤ 5 -2.82
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 252.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]([C@@H](C(=O)O)NC(=O)CP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
InChI 
InChI=1S/C16H23N6O10P/c1-6(23)9(16(27)28)21-8(24)3-33(29,30)31-2-7-11(25)12(26)15(32-7)22-5-20-10-13(17)18-4-19-14(10)22/h4-7,9,11-12,15,23,25-26H,2-3H2,1H3,(H,21,24)(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7-,9+,11-,12-,15-/m1/s1
InChIKey 
DWVLLSYZUNNOOL-JOHRSRDASA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00814

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 3

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)