Ligand profile

KG4

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 6n9a UniProt Q9WZX7 Formula C₁₁H₁₄N₅O₉P
Mol. weight 391.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KG4
PDB
6n9a
UniProt (similar protein)
Q9WZX7
Target protein
HT085_RS00155

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 391.23 Da
LogP (Crippen) -1.16
H-bond donors 5
H-bond acceptors 12
TPSA 212.37 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.45
Formula C₁₁H₁₄N₅O₉P

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 212.4
  • −1 ≤ LogP ≤ 5 -1.16
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 391.2
  • LogP ≤ 5 -1.16
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 212.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)O)O)O)N
InChI 
InChI=1S/C11H14N5O9P/c12-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-26(21,22)25-11(19)20/h2-4,6-7,10,17-18H,1H2,(H,19,20)(H,21,22)(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
InChIKey 
ZYLWEGVHTNBJTI-KQYNXXCUSA-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' 'PF02367

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)